SCS-C001017

sibogol B

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Muricella sibogae (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Muricella Species Muricella sibogae

Weizhou Island

DOI: 10.1002/hlca.201200489 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

410.6 Da

Threshold ≤ 500

ALogP

7.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H42O2

Molecular Weight:

410.6420 Da

SMILES:

Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12

InChIKey:

                        LAFDOVHKCATTMZ-CJSGPBEFSA-N
                        
                    

InChI:

InChI=1S/C28H42O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-26,29H,10,12-16H2,1-6H3/b8-7+/t19-,21+,24-,25+,26-,28+/m0/s1

Calculated Properties

ALogP:

7.129 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6786 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001017

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

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
Antitumor	—	P388, BEL-7402	— Structured numeric value is not available in this record; see the primary reference.	10.1002/hlca.201200489 Helvetica Chimica Acta

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