SCS-C000187
Kalihiacyloxyamide H
Pathway: Terpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Acanthella cavernosa
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Acanthella
Species
Acanthella cavernosa
Xisha Islands
· -20m
· 111°42'E, 16°33'N
DOI:
10.1016/j.phytochem.2022.113512
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
518.7 Da
Threshold ≤ 500
ALogP
5.07
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H50N2O5
Molecular Weight:
518.7200 Da
SMILES:
CC1=C[C@H]2[C@@H](CC1)[C@@](C)(NC(=O)C(C)(C)OC(=O)CC(C)C)CC[C@]2(C)[C@H]1CC[C@@H](C(C)(C)NC=O)O1
InChIKey:
OCOREPSVZKFBKC-MUMDKLKUSA-N
InChI:
InChI=1S/C30H50N2O5/c1-19(2)16-25(34)37-28(6,7)26(35)32-30(9)15-14-29(8,22-17-20(3)10-11-21(22)30)24-13-12-23(36-24)27(4,5)31-18-33/h17-19,21-24H,10-16H2,1-9H3,(H,31,33)(H,32,35)/t21-,22+,23+,24-,29+,30+/m1/s1
Calculated Properties
ALogP:
5.074 lipophilicity
TPSA:
93.73 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
9
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000187
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | MDA-MB-231 | 7.9 μM | 10.1016/j.phytochem.2022.113512 Phytochemistry |