Betulin-3-Caffeate

PubChem CID: 10153267

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Compound Synonyms	Betulin caffeate, 89130-86-9, Betulin-3-Caffeate, betulin-3beta-caffeate, CHEMBL502663, [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Betulin 3-caffeate, Betulin caffeic acid, SCHEMBL3960460, SCHEMBL5448728, HY-N2934, BDBM50601888, AKOS040761412, FS-9135, Lup-20(29)en-28-ol-3-yl caffeate, DA-71447, CS-0023553, [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Betulin-3-caffeate, Betulin-3-yl caffeate, Caffeic acid betulin ester, Lup-20(29)en-28-ol 3-caffeate
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	87.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Np Classifier Class	Lupane triterpenoids
Deep Smiles	OC[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))OC=O)/C=C/cccccc6)O))O))))))))))))))))))))C=C)C
Heavy Atom Count	44.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1160.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	10.2
Gsk 4 400 Rule	False
Molecular Formula	C39H56O5
Scaffold Graph Node Bond Level	O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Prediction Swissadme	0.0
Inchi Key	VOQSZICWRNPAMF-IUGYEWCASA-N
Silicos It Class	Poorly soluble
Fcsp3	0.717948717948718
Logs	-5.16
Rotatable Bond Count	6.0
Logd	5.556
Synonyms	betulin-3-caffeate
Esol Class	Poorly soluble
Functional Groups	C=C(C)C, CO, c/C=C/C(=O)OC, cO
Compound Name	Betulin-3-Caffeate
Prediction Hob Swissadme	0.0
Exact Mass	604.413
Formal Charge	0.0
Monoisotopic Mass	604.413
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	604.9
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	False
Esol	-9.740015490909093
Inchi	InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
Smiles	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)CO
Nring	6.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	1.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

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Betulin-3-Caffeate

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Phytochemical Properties

Associated Connections 70

Plant Connections 70