Darutigenol
PubChem CID: 3037565
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| Compound Synonyms | Darutigenol, 5940-00-1, (1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol, NSC 310619, 1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol, 1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, (2S-(2alpha(S*),4abeta,4balpha,7alpha,8abeta))-, Darutoside aglycon, NSC-310619, (1R)-1-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol, 1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, [2S-[2.alpha.(S*),4a.beta.,4b.alpha.,7.alpha.,8a.beta.]]-, XTZ5NBR55T, CHEMBL1076911, SCHEMBL10246714, EX-A8002E, HY-N3003, BDBM50465851, MFCD16621011, s9494, AKOS032948406, FD73939, FS-8846, AC-34899, DA-72566, CS-0022902, (1R)-1-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-1,2-ethanediol, 1,2-Ethanediol, 1-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-, (1R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | OC[C@@H][C@@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)CC[C@H]C6C)C))O)))))))))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P00742 |
| Iupac Name | (1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT2533 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H34O3 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCAZLDCEJHFJDT-KHKZNYETSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -2.511 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.693 |
| Synonyms | 7-darutene-3,17,18-triol (darutigenol), darutigenol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Darutigenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7234318 |
| Inchi | InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO)O |
| Nring | 3.0 |
| 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 Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scopolia Tangutica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Siegesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all