SCS-C004111

swinhoeisterol C

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Theonella swinhoei (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Theonellidae Genus Theonella Species Theonella swinhoei

Xisha Islands

DOI: 10.1021/acs.jnatprod.8b00281 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.7 Da

Threshold ≤ 500

ALogP

6.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O3

Molecular Weight:

442.6840 Da

SMILES:

C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@]143

InChIKey:

                        CXAIOGJTEZTHPI-USINDFECSA-N
                        
                    

InChI:

InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-25(31)23-16-22-20(5)24(30)12-13-26(22,6)28-15-14-27(21,7)29(23,28)32-28/h17-19,21-24,30H,5,8-16H2,1-4,6-7H3/t18-,19-,21-,22+,23+,24+,26+,27-,28+,29+/m1/s1

Calculated Properties

ALogP:

6.335 lipophilicity

TPSA:

49.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004111

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: CMNPD31260

Biological Activity Data

No bioactivity data available for this compound.

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