2-(3,10-Dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl)acetic acid
PubChem CID: 5319154
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl)acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVDCSJMXTGYRIV-UHFFFAOYSA-N |
| Fcsp3 | 0.8387096774193549 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-(3,10-Dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl)acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.657070200000002 |
| Inchi | InChI=1S/C31H48O4/c1-26(2)21-10-13-31(7)22(29(21,5)12-11-23(26)32)9-8-19-20-16-28(4,18-25(34)35)24(33)17-27(20,3)14-15-30(19,31)6/h8-9,21-24,32-33H,10-18H2,1-7H3,(H,34,35) |
| Smiles | CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(C(CC5(CCC43C)C)O)(C)CC(=O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients