Hemanthidine
PubChem CID: 3002914
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| Compound Synonyms | Pancratine, Hemanthidine, Haemanthidine, 466-73-9, 6DB9318OGJ, UNII-6DB9318OGJ, HEMANTHIDINE, (-)-, (1S,11S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol, 3H,6H-5,11B-ETHANO(1,3)DIOXOLO(4,5-J)PHENANTHRIDINE-6,12-DIOL, 4,4A-DIHYDRO-3-METHOXY-, (3S,4AS,5S,6S,11BS,12R)-, 3H,6H-5,11B-ETHANO(1,3)DIOXOLO(4,5-J)PHENANTHRIDINE-6,12-DIOL, 4,4A-DIHYDRO-3-METHOXY-, (3S-(3.ALPHA.,4A.ALPHA.,5.BETA.,6.ALPHA.,11B.BETA.,12S*))-, 4a.beta.,5.alpha.,11b.alpha.-Crinan-6.beta.,12-diol, 1,2-didehydro-3.beta.-methoxy-, (12R)-, (1S,11S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo(10.5.2.01,13.02,10.04,8)nonadeca-2,4(8),9,16-tetraene-11,18-diol, (-)-Haemanthidine, CHEMBL465820, 3H,6H-5,11b-Ethano(1,3)dioxolo(4,5-j)phenanthridine, crinan-6,11-diol deriv., 3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine, crinan-6,11-diol deriv., Crinan-6,11-diol, 1,2-didehydro-3-methoxy-, (3beta,5alpha,6beta,11R,13beta,19alpha)-, Crinan-6,11-diol, 1,2-didehydro-3-methoxy-, (3.beta.,5.alpha.,6.beta.,11R,13.beta.,19.alpha.)-, Crinan-7,18-diol, 1,2-didehydro-3-methoxy-, (3.beta.,5.beta.,6.alpha.,7.beta.,17.alpha.,18R)-, Q27896532, 4abeta,5alpha,11balpha-Crinan-6beta,12-diol, 1,2-didehydro-3beta-methoxy-, (12R)-, Crinan-7,18-diol, 1,2-didehydro-3-methoxy-, (3beta,5beta,6alpha,7beta,17alpha,18R)-, 3H,6H-5,11B-ETHANO(1,3)DIOXOLO(4,5-J)PHENANTHRIDINE-6,12-DIOL, 4,4A-DIHYDRO-3-METHOXY-, (3S-(3ALPHA,4AALPHA,5BETA,6ALPHA,11BBETA,12S*))-, 3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diol, 4,4a-dihydro-3-methoxy-, (3S,4aS,11bS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@@H]C=C[C@][C@H]C6)NC[C@@H]5O)))[C@H]cc6ccOCOc5c9)))))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC23CCN(CC4CC5OCOC5CC42)C3C1 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11S,13S,15S,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO5 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1 |
| Inchi Key | ZSTPNQLNQBRLQF-UAQFGPKRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | haemanthidinc, haemanthidine, pancratine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, COC, c1cOCO1, c[C@H](O)N(C)C |
| Compound Name | Hemanthidine |
| Exact Mass | 317.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 317.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16+,17+/m1/s1 |
| Smiles | CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2[C@H](C4=CC5=C(C=C34)OCO5)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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