SCS-C003876

aragusteroketal B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Ianthella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Ianthellidae Genus Ianthella Species NA

Nanyi Island

DOI: 10.1007/s12272-009-2205-y · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

490.8 Da

Threshold ≤ 500

ALogP

6.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H54O4

Molecular Weight:

490.7690 Da

SMILES:

COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@@]2(C)[C@H]3CC[C@@H]2[C@@](C)(O)CC[C@@H](C)[C@@H]2C[C@H]2C)C1

InChIKey:

                        YQWZCFGLCMVGHU-ZGYGCRBVSA-N
                        
                    

InChI:

InChI=1S/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1

Calculated Properties

ALogP:

6.428 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003876

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19257

Biological Activity Data

No bioactivity data available for this compound.

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