[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-4-isopropenyl-2,13,15-trimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
PubChem CID: 44559301
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| Compound Synonyms | Pimelea factor P2, CHEMBL507954, [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-4-isopropenyl-2,13,15-trimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCCCCCCC34CC5CCC6(C3)C2C1CC1CC1C6C5C4)C1CCCCC1 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | OC[C@]O[C@H]3[C@H][C@H]OCO[C@]6[C@H][C@@][C@@H]%12O))O)[C@@H]OC=O)cccccc6))))))))[C@H][C@@H]5[C@@H]C)CCCCCCC%16)))))))))C)))))[C@@H]C[C@@]8O7)C=C)C))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CC2CCCCCCCCC34OC5CCC6(O3)C2C1CC1OC1C6C5O4)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCCCCCCCC34OC5CCC6(O3)C2C1CC1OC1C6C5O4)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAPHKDDUYAWCMB-BLZWUUDBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7567567567567568 |
| Logs | -3.85 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.318 |
| Synonyms | pimelea factor p2 |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC1(OC)OCCO1, CO, C[C@]1(C)O[C@H]1C, cC(=O)OC |
| Compound Name | [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-4-isopropenyl-2,13,15-trimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.441569339130436 |
| Inchi | InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1 |
| Smiles | C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11783587