(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione

PubChem CID: 441687

Connections displayed (default: 10).

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Compound Synonyms	Tingenone, (6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione, 20-decarboxy-20-oxocelastrol, CHEBI:9602, SCHEMBL20957664, C08638, Q27108447
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	31.0
Isotope Atom Count	0.0
Molecular Complexity	1040.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	6.0
Iupac Name	(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
Prediction Hob	0.0
Xlogp	5.4
Molecular Formula	C28H36O3
Prediction Swissadme	0.0
Inchi Key	WSTYNZDAOAEEKG-QSPBTJQRSA-N
Fcsp3	0.6428571428571429
Logs	-4.798
Rotatable Bond Count	0.0
Logd	3.206
Compound Name	(6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
Prediction Hob Swissadme	0.0
Exact Mass	420.266
Formal Charge	0.0
Monoisotopic Mass	420.266
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	420.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	0.0
Esol	-5.849676600000002
Inchi	InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1
Smiles	C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
Nring	5.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Maytenus Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients

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