NatID | 1341 |
Common Name | NatID_1341 |
Molecular Formula | C29H52O |
Chemical Class | Steroids and steroid derivatives > Stigmastanes and derivatives |
Molecular Weight | 416.402 g/mol |
Other names | 83-45-4 |
Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
Inchi | InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
Inchi Key | LGJMUZUPVCAVPU-HRJGVYIJSA-N |
3D Structure |
clogP | 8.10 |
TPSA | 20.23 |
HBD | 1 |
HBA | 1 |
Rotatable Bonds | 6 |
Aromatic Rings | 0 |
Heavy Atoms | 30 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 1 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9674 | Lessingianthus mollissimus | No | Unknown | Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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