(2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid
PubChem CID: 102247122
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| Compound Synonyms | 182682-95-7, (2alpha,3beta)-2-((3,4-Dihydroxybenzoyl)oxy)-3-hydroxylup-20(29)-en-28-oic acid, (2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid, (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-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)chrysene-3a-carboxylic acid, (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-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]chrysene-3a-carboxylic acid, CHEMBL3969157, DTXSID901149692, (2I+/-,3I(2))-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-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]chrysene-3a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.8 |
| Molecular Formula | C37H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKDOBXUKRMFQNI-JFJOLGLVSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -3.516 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.05 |
| Compound Name | (2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 608.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.898068290909094 |
| Inchi | InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/t22-,23+,26+,27-,28+,29+,30-,34-,35+,36+,37-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C6=CC(=C(C=C6)O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients