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SCS-C002023

Ximaosteroid F

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

Structure of Ximaosteroid F
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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.
Download: SDF SMILES

Source Information

Sinularia sp. (soft coral)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA
Xima Island
/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight
414.6 Da
Threshold ≤ 500
ALogP
5.46
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C27H42O3
Molecular Weight:
414.6300 Da
SMILES:
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
ZZMRDTYTBABIOX-ITWQDKSZSA-N
InChI:
InChI=1S/C27H42O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h12,14,16-17,20-24,29-30H,6-11,13,15H2,1-5H3/t20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
Calculated Properties
ALogP:
5.459 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4 (0 aromatic)
Chiral Centers:
8
Fsp³:
0.8148 fraction sp³ carbon

Database Information

Compound ID:
SCS-C002023
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane 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 HL-60 4.03 μM —
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Structure enlarged