SCS-C001016

sibogol A

Pathway: Terpenoids Superclass: Steroids Class: Stigmastane steroids | Vitamin D3 and derivatives

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

426.7 Da

Threshold ≤ 500

ALogP

7.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O2

Molecular Weight:

426.6850 Da

SMILES:

CC[C@H](CC[C@@H](C)C1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C

InChIKey:

                        ONUNTRDYCOGRQH-PFAKNSKDSA-N
                        
                    

InChI:

InChI=1S/C29H46O2/c1-7-22(19(2)3)10-8-21(5)26-14-15-27-25(28(31)16-17-29(26,27)6)13-11-23-18-24(30)12-9-20(23)4/h9,12,18-19,21-22,25-27,30H,7-8,10-11,13-17H2,1-6H3/t21-,22-,25+,26?,27+,29-/m1/s1

Calculated Properties

ALogP:

7.743 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7586 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001016

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Stigmastane steroids Vitamin D3 and derivatives

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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