SCS-C000182
Kalihiacyloxyamide A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane diterpenoids
Chemical Structure
Loading 3D structure...
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
553.2 Da
Threshold ≤ 500
ALogP
5.66
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:
C30H49ClN2O5
Molecular Weight:
553.1840 Da
SMILES:
[C-]#[N+][C@@H]1[C@@H]2[C@@H]([C@@]3(C)CC[C@H](Cl)C(C)(C)O3)CC[C@](C)(NC(=O)C(C)(C)OC(=O)CC(C)C)[C@H]2CC[C@@]1(C)O
InChIKey:
BJGOVKWGVSUPOH-HRQGPSSYSA-N
InChI:
InChI=1S/C30H49ClN2O5/c1-18(2)17-22(34)37-27(5,6)25(35)33-28(7)14-11-20(30(9)16-13-21(31)26(3,4)38-30)23-19(28)12-15-29(8,36)24(23)32-10/h18-21,23-24,36H,11-17H2,1-9H3,(H,33,35)/t19-,20-,21-,23-,24+,28-,29+,30+/m0/s1
Calculated Properties
ALogP:
5.659 lipophilicity
TPSA:
89.22 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000182
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.