SCS-C002859

dysideasterol C

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Dysidea sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species NA

Hainan Island

DOI: 10.1002/hlca.200590009 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

502.7 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O6

Molecular Weight:

502.6920 Da

SMILES:

C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@]34O[C@@H]4C[C@]12C)C(C)C

InChIKey:

                        ZWNGMZYKUKMKGC-OJPNVBQJSA-N
                        
                    

InChI:

InChI=1S/C30H46O6/c1-17(2)18(3)7-8-19(4)22-9-10-23-24-13-25(35-20(5)32)29(34)14-21(33)11-12-28(29,16-31)30(24)26(36-30)15-27(22,23)6/h13,17,19,21-23,25-26,31,33-34H,3,7-12,14-16H2,1-2,4-6H3/t19-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m1/s1

Calculated Properties

ALogP:

4.315 lipophilicity

TPSA:

99.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002859

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 CMNPD: CMNPD15223

Biological Activity Data

No bioactivity data available for this compound.

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