Cryptopleurine
PubChem CID: 92765
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| Compound Synonyms | Cryptopleurine, 482-22-4, (-)-Cryptopleurine, R-Cryptopleurine, CRYPTOPLEURINE (I), NSC19912, CHEBI:3932, (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine, 3JZK58H75B, NSC-19912, (14ar)-2,3,6-Trimethoxy-11,12,13,14,14a,15-Hexahydro-9h-Dibenzo[f,H]pyrido[1,2-B]isoquinoline, 11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine, 9H-Dibenzo(f,h)pyrido(1,2-b)isoquinoline, 11,12,13,14,14a,15-hexahydro-2,3,6-trimethoxy-, (14aR)-, 9H-Dibenzo[f,h]pyrido[1,2-b]isoquinoline, 11,12,13,14,14a,15-hexahydro-2,3,6-trimethoxy-, (14aR)-, UNII-3JZK58H75B, NSC 19912, CHEMBL198075, DTXSID3075414, SCHEMBL12780396, BDBM50478890, AKOS040748188, NCI60_001653, HY-121255, CS-0081319, Q27106253, 9H-Phenanthro[9, 11,12,13,14,14a,15-hexahydro-2,3,6-trimethoxy-, 9H-Phenanthro[9, 11,12,13,14,14a,15-hexahydro-2,3,6-trimethoxy-, (R)-, 3K8, 9H-Phenanthro(9,10-b)quinolizine, 11,12,13,14,14a,15-hexahydro-2,3,6-trimethoxy-, (R)-, 9H-Phenanthro[9,10-b]quinolizine, 11,12,13,14,14a,15-hexahydro-2,3,6-trimethoxy-, (14aR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6)cccOC))ccc6cc%10CNCCCC[C@@H]6C%10))))))))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCCC3CC21 |
| Classyfire Subclass | Phenanthroquinolizidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q99814, n.a. |
| Iupac Name | (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H27NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c(c3ccccc32)CN2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSHYSOGXGSUUIJ-OAHLLOKOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -6.297 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.843 |
| Synonyms | cryptopleurine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | Cryptopleurine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 377.5 |
| 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 | -5.584250400000001 |
| Inchi | InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phleum Pratense (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788185042114