SCS-C007532

meltthasterol B

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

Chemical Structure

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Source Information

Iciligorgia sp. (gorgonian coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Iciligorgia Species Iciligorgia sp.

South China Sea

DOI: 10.1002/cbdv.202000266 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.7 Da

Threshold ≤ 500

ALogP

5.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O3

Molecular Weight:

428.6570 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O

InChIKey:

                        PCIZFQVDNDHRPP-WOIVZMLFSA-N
                        
                    

InChI:

InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1

Calculated Properties

ALogP:

5.657 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007532

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

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
Bone metabolism / Osteoclast	modulatory	osteoclastic differentiation	The other compounds showed no significant effects of osteoclast differentiation at 0.5 or 1.0 μM	10.1002/cbdv.202000266 Chemistry & Biodiversity

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