Irehdiamine A
PubChem CID: 92198
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| Compound Synonyms | Irehdiamine A, Irehidamine A, 3614-57-1, (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine, 12645-44-2, Irehdiamine, Pregn-5-ene-3beta,20alpha-diamine, Pregn-5-ene-3-beta,20-alpha-diamine, Pregn-5-ene-3.beta.,20.alpha.-diamine, Pregn-5-ene-3,20-diamine, (3-beta,20S)-, Pregn-5-ene-3,20-diamine, (3.beta.,20S)-, Pregn-5-ene-3,20-diamine, Pregn-5-ene-3,20-diamine #, DTXSID50925552, XDELLWIDOQOKHV-YZXCLFAISA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]N)C))))))C))))))))C6))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36N2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XDELLWIDOQOKHV-YZXCLFAISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.33 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.101 |
| Synonyms | irehdiamine, irehdiamine a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN |
| Compound Name | Irehdiamine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2691045999999995 |
| Inchi | InChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19H,5-12,22-23H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)C)N |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leucas Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all