SCS-C003921

swinhoeisterol E

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | 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

426.7 Da

Threshold ≤ 500

ALogP

7.12

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:

C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@@H]2CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O

InChIKey:

                        LMPCTOZUSBHCDD-RPYITFMVSA-N
                        
                    

InChI:

InChI=1S/C29H46O2/c1-17(2)18(3)8-9-19(4)22-10-11-26(31)21-16-24-20(5)25(30)13-15-28(24,6)23-12-14-29(22,7)27(21)23/h17-19,22-25,30H,5,8-16H2,1-4,6-7H3/t18-,19-,22-,23+,24+,25+,28-,29-/m1/s1

Calculated Properties

ALogP:

7.124 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8276 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003921

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31262

Biological Activity Data

No bioactivity data available for this compound.

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