3-Epicorosolic acid methyl ester

PubChem CID: 21672621

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Compound Synonyms	3-epicorosolic acid methyl ester, CHEMBL604538, 52213-28-2, DTXSID101250615, BDBM50307106, PD181370, Methyl (2I+/-,3I+/-)-2,3-dihydroxyurs-12-en-28-oate
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class	Ursane and Taraxastane triterpenoids
Deep Smiles	COC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@H]C6C)C))O))O)))))))))))))C))C
Heavy Atom Count	35.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	923.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Uniprot Id	P28845
Iupac Name	methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Target Id	NPT1137
Xlogp	6.7
Gsk 4 400 Rule	False
Molecular Formula	C31H50O4
Scaffold Graph Node Bond Level	C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme	0.0
Inchi Key	BRZWXKGDPAZBLF-ZLSCOBDWSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.9032258064516128
Logs	-5.634
Rotatable Bond Count	2.0
Logd	5.173
Synonyms	2alpha,3alpha-dihydroxyurs-12-en-28-oic acid methyl ester
Esol Class	Poorly soluble
Functional Groups	CC=C(C)C, CO, COC(C)=O
Compound Name	3-Epicorosolic acid methyl ester
Prediction Hob Swissadme	0.0
Exact Mass	486.371
Formal Charge	0.0
Monoisotopic Mass	486.371
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	486.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-6.946769400000003
Inchi	InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25-,28+,29-,30-,31+/m1/s1
Smiles	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

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3-Epicorosolic acid methyl ester

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Phytochemical Properties

Associated Connections 125

Plant Connections 125