Yuehchukene
PubChem CID: 126009
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| Compound Synonyms | Yuehchukene, 96624-37-2, (+/-)-Yuehchukene, BRN 5300108, DTXSID80914414, 11 beta-(3'-indolyl)-7,9 alpha,9 beta-trimethyl-5,8,9,10-tetrahydroindano(2,3-b)indole, (6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole, Indeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-, (6-alpha,6a-alpha,10a-alpha)-(+-)-, Q8060261 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 31.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC2C1C2CCCCC2C2C3CCCCC3CC21 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CC=C[C@H]ccccccc6[nH]c9[C@@H][C@H]%12CC%16)C)C)))cc[nH]cc5cccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NCC2C1C2CCCCC2C2C3CCCCC3NC21 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26N2 |
| Scaffold Graph Node Bond Level | C1=CC2c3c([nH]c4ccccc34)C(c3c[nH]c4ccccc34)C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZJCZWZKBWLSQX-GLYQVZKVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.082 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.848 |
| Synonyms | yuehchukene |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, c[nH]c |
| Compound Name | Yuehchukene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.21 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.283163885714287 |
| Inchi | InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]([C@H](C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Micromelum Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all