Verticinone
PubChem CID: 167691
Connections displayed (default: 10).
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| Compound Synonyms | Peiminine, 18059-10-4, verticinone, Fritillarine, Osnovanine, Zhebeinone, QUB07U6VTQ, 3beta,20-Dihydroxy-5alpha-cevan-6-one, Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-, Kashmirine, Raddeanine, Cevan-6-one, 3,20-dihydroxy-, (3.beta.,5.alpha.)-, UNII-QUB07U6VTQ, Verticinone, Raddeanine, 3beta, 20-dihydroxy-5alpha-cevan-6-one, (1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, IMPERIALINE [MI], 3,20-Dihydroxycevan-6-one, Peininine ,(S), MFCD00210542, CHEBI:5886, SCHEMBL5956998, DTXSID80939349, HY-N0213, s9148, AKOS015895686, AC-7988, CCG-208360, CS-3732, FP65653, 1ST158090, NS00094275, P2609, AO-253/21244001, Q27106924, Raddeanine, Verticinone, Osnovanine, Fritillarine, Cevan-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CC3C4CC5CCCCC5CC4CCC32)C2CCCCC12 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6C[C@@H][C@H]5CC[C@H][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O)))))))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO3 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQDIERHFZVCNRZ-YUYPDVIUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.144 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.401 |
| Synonyms | verticinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO |
| Compound Name | Verticinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.9355486000000015 |
| Inchi | InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Prezewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ichnocarpus Frutescens (Plant) Rel Props:Source_db:npass_chem_all