NatID | 1638 |
Common Name | NatID_1638 |
Molecular Formula | C28H38O7 |
Chemical Class | Steroids and steroid derivatives > Steroid lactones |
Molecular Weight | 486.262 g/mol |
Other names | 190731-20-5 |
Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 |
Inchi | InChI=1S/C28H38O7/c1-13-11-18(34-24(31)14(13)2)15(3)28(33)20(30)12-17-21-16(8-10-25(17,28)4)26(5)19(29)7-6-9-27(26,32)23-22(21)35-23/h6-7,15-18,20-23,30,32-33H,8-12H2,1-5H3/t15-,16+,17+,18-,20-,21-,22+,23+,25+,26+,27+,28-/m1/s1 |
Inchi Key | WWZWNFKARVGEKC-RABLHLSGSA-N |
3D Structure |
clogP | 2.47 |
TPSA | 116.59 |
HBD | 3 |
HBA | 7 |
Rotatable Bonds | 2 |
Aromatic Rings | 0 |
Heavy Atoms | 35 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 7 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10336 | Exodeconus maritima | No | Low | Gil, R. R., Misico, R. I., Sotes, I. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1997). 16-Hydroxylated Withanolides from Exodeconus maritimus. Journal of Natural Products, 60(6), 568–572. https://doi.org/10.1021/np970048z |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
---|---|---|---|---|
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