Vasicine
PubChem CID: 667496
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| Compound Synonyms | Vasicine, 6159-55-3, Vasicin, (-)-Peganine, (-)-Vasicine, Peganine, Vasicin [German], Peganin, l-Peganine, l-Vasacine, (-)-Linarine, (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol, EINECS 228-180-8, 6C2ZBI733P, L-VASICINE, VASICINE [MI], (R)-1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol, CHEMBL2163791, DTXSID601024261, Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (3S)-, PYRROLO(2,1-B)QUINAZOLIN-3-OL, 1,2,3,9-TETRAHYDRO-, (3S)-, (3S)-1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-ol, UNII-6C2ZBI733P, Vasicine, analytical standard, peganine hydrochloride dihydrate, SCHEMBL2610722, YIICVSCAKJMMDJ-JTQLQIEISA-N, DTXCID901508515, HY-N1103, BDBM50396012, MSK181320, s5850, AKOS032948347, FS-8877, AC-35070, DA-58961, FV137949, CS-0016391, Q27264469, VASICINE (CONSTITUENT OF MALABAR NUT TREE, LEAF), Peganine, 1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol, (3S)-1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLIN-3-OL, Vasicine(-)-Peganine, (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol, 228-180-8 |
|---|---|
| Topological Polar Surface Area | 35.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275, P81908, P06276, n.a. |
| Iupac Name | (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT439 |
| Xlogp | 0.4 |
| Molecular Formula | C11H12N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIICVSCAKJMMDJ-JTQLQIEISA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.273 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.871 |
| Compound Name | Vasicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.601368857142857 |
| Inchi | InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1 |
| Smiles | C1CN2CC3=CC=CC=C3N=C2[C@H]1O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all