TPCN02355
![[object Object]](../../static/browser_molecular_png/TPCN02355.png)
| Name | Nigellamines A2 |
| Molecular Formula | C39H42N2O7 |
| Molecular Weight | 650.77 |
| CAS Registry Number | 681807-72-7 |
| SMILES | CC1=CC(OC(=O)c2cccnc2)C2(COC(=O)c3ccccc3)CCC(=C(C)C)C2C(OC(=O)c2cccnc2)CC2(C)OC2CC1 |
| Classify | Diterpenoids |
Content
| Family | Species | Part | Content (%) | Reference | DOI |
|---|---|---|---|---|---|
| Ranunculaceae | Nigella sativa | Seeds | 0.002210% | Org Lett 6, 869-872 (2004). | 10.1021/ol036239c |
Properties
| HBA | 9 | HBD | 0 |
| HeavyAtoms | 48 | AlogP | 7.11 |
| TPSA | 117.21 | RotatableBonds | 7 |
| FractionCSP3 | 0.41 | Rings | 6 |
| AromaticRings | 3 | AliphaticRings | 3 |