Identification

PhytoHub ID
PHUB000194
Name
Uvaol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.728
Monoisotopic Mass
442.38108085
Chemical Formula
C30H50O2
IUPAC Name
(3S,6aR,6bS,8aS,11R,12S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
InChI Key
XUARCIYIVXVTAE-CXNZXGKSSA-N
InChI Identifier
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22?,23?,24+,25?,27+,28-,29-,30-/m1/s1
SMILES
C[[email protected]@H]1CC[[email protected]]2(CO)CC[[email protected]]3(C)C(=CCC4[[email protected]@]5(C)CC[[email protected]](O)C(C)(C)C5CC[[email protected]@]34C)C2[[email protected]]1C
Structure

Calculated Properties

Solubility (ALOGPS)
2.72e-04 g/l
LogS (ALOGPS)
-6.21
LogP (ALOGPS)
6.13
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
133.75549999999998
Polarizability
54.580566583818246
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.6357052290198816
pKa (strongest acidic)
18.953297110466607
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Secondary alcohol", "Triterpenoid"]

Spectra

No spectra information available

Metabolism

No metabolism information available

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