TPCN02736
![[object Object]](../../static/browser_molecular_png/TPCN02736.png)
| Name | Nigellamines B1 |
| Molecular Formula | C40H43NO9 |
| Molecular Weight | 681.78 |
| CAS Registry Number | 681807-74-9 |
| SMILES | CC1=CC(OC(=O)c2ccccc2)C2(COC(=O)c3ccccc3)CC=C(C(C)(C)OO)C2C(OC(=O)c2cccnc2)CC2(C)OC2CC1 |
| Classify | Diterpenoids |
Content
| Family | Species | Part | Content (%) | Reference | DOI |
|---|---|---|---|---|---|
| Ranunculaceae | Nigella sativa | Seeds | 0.000330% | Org Lett 6, 869-872 (2004). | 10.1021/ol036239c |
Properties
| HBA | 10 | HBD | 1 |
| HeavyAtoms | 50 | AlogP | 7.18 |
| TPSA | 133.78 | RotatableBonds | 9 |
| FractionCSP3 | 0.40 | Rings | 6 |
| AromaticRings | 3 | AliphaticRings | 3 |