PhytoHub: Showing entry for 2,3-Dihydroxy-p-cymene

2,3-Dihydroxy-p-cymene

Identification

PhytoHub ID

PHUB001787

Name

2,3-Dihydroxy-p-cymene

Systematic Name

p-menthan-1,3,5-trien-2,3-diol

Synonyms

3-Isopropyl-6-methylpyrocatechol

CAS Number

490-06-2

Average Mass

166.22

Monoisotopic Mass

166.099379691

Chemical Formula

C₁₀H₁₄O₂

IUPAC Name

3-methyl-6-(propan-2-yl)benzene-1,2-diol

InChI Key

LYUBXLHGANLIMX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3

SMILES

CC(C)C1=CC=C(C)C(O)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.31e+00 g/l
LogS (ALOGPS): -1.70
LogP (ALOGPS): 2.19
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 40.46
Refractivity: 49.2518
Polarizability: 18.678918726713864
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.037620061626644
pKa (strongest acidic): 9.886502174920727
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 95873

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Monoterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Carvacrol	Terpenoids	Monoterpenoids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Monoterpenoids
Direct Parent Name: Aromatic monoterpenoids
Alternative Parent Names: ["1-hydroxy-4-unsubstituted benzenoids", "Catechols", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Ortho cresols", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Catechol", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(123.0440559,1.854755365);(125.0597059,6.62743212);(137.0960915,0.8217767736);(139.1117415,2.608055059);(149.0960915,1.567012392);(167.1066561,80.00529929)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(39.02292652,1.346147309);(41.03857658,1.660999433);(43.05422664,4.686621733);(55.05422664,1.840802996);(67.05422664,1.255441277);(81.0334912,1.712205672);(93.0334912,1.565481876);(95.04914126,3.28987488);(97.06479133,3.804863716);(107.0855268,1.321461521);(123.0440559,4.080275512);(125.0597059,13.37421778);(127.075356,1.372673335);(135.0804414,1.152048783);(137.0960915,3.949167066);(139.1117415,4.538705629);(151.075356,1.126352043);(167.1066561,28.4084872)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,3.929539133);(41.03857658,4.537921693);(43.05422664,1.868691001);(49.00727645,4.376561447);(51.02292652,2.442989025);(53.03857658,2.952659773);(55.05422664,17.24850691);(57.06987671,6.074563379);(63.02292652,1.374096549);(65.03857658,6.742088953);(67.05422664,4.513766641);(69.0334912,1.416651421);(69.06987671,1.851655489);(79.01784114,1.212280399);(79.05422664,1.863875624);(81.0334912,1.862136937);(81.06987671,1.582790539);(89.03857658,1.694698057);(105.0698767,2.981397696);(107.0855268,3.84788895);(109.1011768,1.230661761);(121.1011768,2.635457939);(149.0960915,1.064952185);(151.075356,1.524654772)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(107.0866239,0.276563411);(123.045153,1.039593166);(135.0815386,0.3549929472);(137.0971886,1.127577411);(147.0815386,0.7800308643);(165.0921032,93.50724852)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(107.0866239,2.366393434);(109.102274,1.887808269);(123.045153,8.913149379);(137.0971886,4.915872822);(147.0815386,1.68522605);(165.0921032,65.21604213)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.02402368,1.866974329);(55.0553238,3.561047783);(56.99820285,1.099786846);(57.07097387,1.098458411);(63.02402368,1.099449642);(65.03967374,2.457199274);(67.0189383,1.966511965);(67.0553238,1.668988067);(81.07097387,1.765924761);(83.05023842,2.430019487);(85.06588849,1.515605546);(93.03458836,2.538289001);(95.05023842,2.207110007);(103.0553238,1.246469651);(105.0709739,3.148644287);(107.0138529,2.491188421);(107.0502384,1.977823378);(107.0866239,4.716988731);(109.0658885,1.415526724);(109.102274,6.167742374);(121.029503,2.736917029);(121.0658885,1.973178886);(123.045153,6.324892548);(131.0502384,1.357822273);(133.029503,1.142519416);(133.0658885,1.624498541);(135.0815386,1.583356968);(137.0971886,4.871888757);(147.0815386,3.166521475);(149.0608031,4.2092682);(165.0921032,3.950302322)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Carvacrol	Common oregano	Herbs and Spices	Publications	Show
Carvacrol	Common thyme	Herbs and Spices	Publications	Show
Carvacrol	Hop marjoram	Herbs and Spices	Publications	Show
Carvacrol	Nigella (Nigella sativa)	Herbs and Spices	Publications	Show
Carvacrol	Summer savory	Herbs and Spices	Publications	Show
Carvacrol	Sweet marjoram	Herbs and Spices	Publications	Show
Carvacrol	Thyme (Thymus capitatus )	Herbs and Spices	Publications	Show
Carvacrol	Winter savory	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Carvacrol		2,3-Dihydroxy-p-cymene	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₄O₂	166.099379691

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 2,3-Dihydroxy-p-cymene