SCS-C004044
culcinoside B
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Glycoside
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
Culcita novaeguineae
(NA)
Kingdom
Metazoa
Phylum
Echinodermata
Class
Asteroidea
Order
Valvatida
Family
Oreasteridae
Genus
Culcita
Species
Culcita novaeguineae
Xisha Islands
DOI:
10.3390/md16030092
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
624.8 Da
Threshold ≤ 500
ALogP
1.82
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C34H56O10
Molecular Weight:
624.8120 Da
SMILES:
CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC(CO)=C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O
InChIKey:
VMCUMMBKKWITMV-AIMFQMMOSA-N
InChI:
InChI=1S/C34H56O10/c1-17(2)19(15-35)8-7-18(3)25-27(39)28(40)30-33(25,5)12-10-24-32(4)11-9-20(13-21(32)22(36)14-34(24,30)41)44-31-29(42-6)26(38)23(37)16-43-31/h13,18,20,22-31,35-41H,7-12,14-16H2,1-6H3/t18-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+/m1/s1
Calculated Properties
ALogP:
1.816 lipophilicity
TPSA:
169.30 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
10
Rotatable Bonds:
8
Ring Count:
5
(0 aromatic)
Chiral Centers:
15
Fsp³:
0.8824 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004044
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.