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SCS-C000126

Klyflaccisteroid B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids
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Chemical Structure

Structure of Klyflaccisteroid B
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Lobophytum sp. (soft coral)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA
Weizhou Island  · -15m  · 21.0°N, 109.1°E
DOI: 10.1016/j.steroids.2018.11.015  · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight
428.7 Da
Threshold ≤ 500
ALogP
6.92
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C29H48O2
Molecular Weight:
428.7010 Da
SMILES:
C/C(C[C@@H](C)[C@H](C)C(C)C)=C1/[C@@H](O)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey:
XRJWUIKTBDJYJM-IYBPPOHISA-N
InChI:
InChI=1S/C29H48O2/c1-17(2)20(5)18(3)14-19(4)27-26(31)16-25-23-9-8-21-15-22(30)10-12-28(21,6)24(23)11-13-29(25,27)7/h8,17-18,20,22-26,30-31H,9-16H2,1-7H3/b27-19+/t18-,20-,22+,23?,24?,25?,26+,28+,29+/m1/s1
Calculated Properties
ALogP:
6.916 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4 (0 aromatic)
Chiral Centers:
9
Fsp³:
0.8621 fraction sp³ carbon

Database Information

Compound ID:
SCS-C000126
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

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 A549, HT-29, SNU-398, Capan-1 > 50.0 μM 10.1016/j.steroids.2018.11.015 Steroids
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Structure enlarged