precursor

Showing entry for Carnosol

Identification

PhytoHub ID
PHUB000008
Name
Carnosol
Systematic Name
Not Available
Synonyms
  • Picrosalvin
CAS Number
Not Available
Average Mass
330.424
Monoisotopic Mass
330.183109317
Chemical Formula
C20H26O4
IUPAC Name
(1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
InChI Key
XUSYGBPHQBWGAD-PJSUUKDQSA-N
InChI Identifier
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
SMILES
CC(C)C1=CC2=C(C(O)=C1O)[[email protected]@]13CCCC(C)(C)[[email protected]@H]1C[[email protected]@H]2OC3=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.95e-02 g/l
LogS (ALOGPS)
-3.92
LogP (ALOGPS)
4.35
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.75999999999999
Refractivity
91.42909999999998
Polarizability
36.447805099017316
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.051906167096007
pKa (strongest acidic)
9.18507529801697
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene lactones
Direct Parent Name
Diterpene lactones
Alternative Parent Names
["1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "Carbonyl compounds", "Carboxylic acid esters", "Delta valerolactones", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenanthrenes and derivatives", "Tetralins"]
External Descriptor Annotations
["Abietanes", "diterpenoid"]
Substituent Names
["1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Delta valerolactone", "Delta_valerolactone", "Diterpene lactone", "Diterpenoid", "Hydrocarbon derivative", "Isochromane", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenanthrene", "Tetralin"]

Spectra

No spectra information available

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back