Oryzalexin B

PubChem CID: 176496

Connections displayed (default: 10).

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Compound Synonyms	Oryzalexin B, 90044-21-6, UNII-1166391B13, (+)-ORYZALEXIN B, DTXSID80238006, 1166391B13, 2(1H)-PHENANTHRENONE, 7-ETHENYL-3,4,4A,4B,5,6,7,9,10,10A-DECAHYDRO-9-HYDROXY-1,1,4A,7-TETRAMETHYL-, (4AS,4BS,7S,9S,10AS)-, 2(1H)-PHENANTHRENONE, 7-ETHENYL-3,4,4A,4B,5,6,7,9,10,10A-DECAHYDRO-9-HYDROXY-1,1,4A,7-TETRAMETHYL-, (4AS-(4A.ALPHA.,4B.BETA.,7.BETA.,9.BETA.,10A.BETA.))-, (4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one, DTXCID60160497, Q27251285, 2(1H)-PHENANTHRENONE, 7-ETHENYL-3,4,4A,4B,5,6,7,9,10,10A-DECAHYDRO-9-HYDROXY-1,1,4A,7-TETRAMETHYL-, (4AS-(4AALPHA,4BBETA,7BETA,9BETA,10ABETA))-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC2C(CCC3CCCCC32)C1
Np Classifier Class	Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids
Deep Smiles	C=C[C@]C)CC[C@@H]C=C6)[C@@H]O)C[C@H][C@@]6C)CCC=O)C6C)C
Heavy Atom Count	22.0
Classyfire Class	Prenol lipids
Description	Oryzalexin b is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin b is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzalexin b can be found in rice, which makes oryzalexin b a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level	OC1CCC2C(CCC3CCCCC32)C1
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	544.0
Database Name	cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.9
Gsk 4 400 Rule	False
Molecular Formula	C20H30O2
Scaffold Graph Node Bond Level	O=C1CCC2C(CCC3=CCCCC32)C1
Prediction Swissadme	1.0
Inchi Key	PXSLLXAAZWPICX-YMBUTIGBSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.75
Logs	-2.151
Rotatable Bond Count	1.0
Logd	3.084
Synonyms	(+)-Oryzalexin B, (+) oryzalexin b, oryzalexin b
Esol Class	Moderately soluble
Functional Groups	C=CC, CC(C)=O, CC=C(C)C, CO
Compound Name	Oryzalexin B
Prediction Hob Swissadme	1.0
Exact Mass	302.225
Formal Charge	0.0
Monoisotopic Mass	302.225
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	302.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.0999396
Inchi	InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1
Smiles	C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CCC(=O)C3(C)C)C)O)C=C
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Diterpenoids

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137. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:

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Oryzalexin B

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Phytochemical Properties

Associated Connections 137

Plant Connections 137