Microstegiol
PubChem CID: 403772
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| Compound Synonyms | microstegiol, 143246-41-7, (1S)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one, (1S)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo(7.4.1.05,14)tetradeca-3,5(14),6,8-tetraen-2-one, NSC719245, CHEMBL3814422, HY-N10689, AKOS040735831, FS-7567, NSC-719245, DA-55472, CS-0634304 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3CCCCC1C32 |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | CCC=Ccccccc6[C@@]C%10=O))O)CC)C)CCC7)))))))C)))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCC3CCCCC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O2 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc3c2C1CCCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KIXMQGXACFNMEM-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Logs | -5.251 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.976 |
| Synonyms | microstegiol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC=C(C)C(C)=O |
| Compound Name | Microstegiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.8248593818181815 |
| Inchi | InChI=1S/C20H26O2/c1-12(2)16-11-14-9-8-13(3)15-7-6-10-19(4,5)20(22,17(14)15)18(16)21/h8-9,11-12,22H,6-7,10H2,1-5H3/t20-/m0/s1 |
| Smiles | CC1=C2CCCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C |
| 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 Hedyotis Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Koelpinia Linearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lysimachia Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Melodorum Oldhamii (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7765213 - 7. Outgoing r'ship
FOUND_INto/from Salvia Staminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Taxodium Distichum (Plant) Rel Props:Source_db:npass_chem_all