SCS-C003327

fortisterol

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Biemna fortis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Biemnida Family Biemnidae Genus Biemna Species Biemna fortis

Lingshui

DOI: 10.1080/10286020410001690127 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.6 Da

Threshold ≤ 500

ALogP

6.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H40O3

Molecular Weight:

424.6250 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)OC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        ZBDCBYOOVMXUHB-IXWATKSXSA-N
                        
                    

InChI:

InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1

Calculated Properties

ALogP:

6.650 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003327

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: CMNPD16109

Biological Activity Data

No bioactivity data available for this compound.

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