3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol
PubChem CID: 375148
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isomahanine, 144606-95-1, 3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol, Pyrafoline D, 3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol, 138876-26-3, Pyrano[3,2-a]carbazol-9-ol, 3,11-dihydro-3,8-dimethyl-3-(4-methyl-3-penten-1-yl)-, Pyrayafoline D, NSC654282, MLS000876952, CHEMBL498436, MEGxp0_000256, SCHEMBL13142235, ACon1_001184, HMS2267A14, AKOS027326753, FS-7578, NSC-654282, DA-74568, NCI60_018846, SMR000440597, HY-111523, BRD-A44224497-001-01-9, 3,8-DIMETHYL-3-(4-METHYLPENT-3-EN-1-YL)-11H-PYRANO[3,2-A]CARBAZOL-9-OL, 3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | CC=CCCCC)C=CccO6)cccc6[nH]cc5cccc6)O))C))))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from seeds of Murraya koenigii (curryleaf tree). Pyrafoline D is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CCCOC3CCC21 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P10636, P51450, Q194T2, P02791, Q03164, P28482, Q13315, Q6W5P4, P10253, P10520, O75164, Q99816, Q9UIF8, Q96QE3, P39748, P84022, P08659, O75496, Q99700, P43220, Q77YF9, P01215, Q9NUW8, O75874, Q13148, P37840, O95398, P27695 |
| Iupac Name | 3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT51, NPT282, NPT524, NPT1416, NPT60 |
| Xlogp | 6.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO2 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWXYBSVWYPHUPZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.113 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 4.785 |
| Synonyms | Isomahanine, Pyrafoline D, Pyrayafoline D, Bisisomahanine, Mahanine, isomahanine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC=CC, cO, cOC, c[nH]c |
| Compound Name | 3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazol-9-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 347.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.116339600000001 |
| Inchi | InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3 |
| Smiles | CC1=CC2=C(C=C1O)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Euchrestifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Murraya Crenulata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Murraya Elongata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Murraya Kwangsiensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Murraya Microphylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Reference: