2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9R,10S,10aS)-

PubChem CID: 23243694

Connections displayed (default: 10).

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Compound Synonyms	2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9R,10S,10aS)-, 93380-12-2, (1R,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, SCHEMBL3272202, CHEMBL2376097, DTXSID501318178, HY-111898, CS-0093553
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	87.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CC3CCCCC3C13CCCCC23
Np Classifier Class	Abietane diterpenoids
Deep Smiles	O=CO[C@H][C@@H][C@]5CCCC6C)C)))))cc[C@H]6O))cccc6O))O))CC)C
Heavy Atom Count	25.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1OC2CC3CCCCC3C13CCCCC23
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	572.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	(1R,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.4
Gsk 4 400 Rule	True
Molecular Formula	C20H26O5
Scaffold Graph Node Bond Level	O=C1OC2Cc3ccccc3C13CCCCC23
Prediction Swissadme	1.0
Inchi Key	LCAZOMIGFDQMNC-PYQAKABTSA-N
Silicos It Class	Soluble
Fcsp3	0.65
Rotatable Bond Count	1.0
Synonyms	epirosmanol
Esol Class	Moderately soluble
Functional Groups	CO, COC(C)=O, cO
Compound Name	2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9R,10S,10aS)-
Prediction Hob Swissadme	1.0
Exact Mass	346.178
Formal Charge	0.0
Monoisotopic Mass	346.178
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	346.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.2477226
Inchi	InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16-,17+,20+/m1/s1
Smiles	CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Diterpenoids

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123. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9R,10S,10aS)-

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Phytochemical Properties

Associated Connections 123

Plant Connections 123