SCS-C001264

ergost-7,9(11),22-trien-3β,5α,6α-triol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

Structure of ergost-7,9(11),22-trien-3β,5α,6α-triol

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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

Plakortis sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Homoscleromorpha Order Homosclerophorida Family Plakinidae Genus Plakortis Species NA

Yongxing Island · -10m · 16°50' N, 112°20' E

DOI: 10.1016/s1875-5364(20)60026-7 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.7 Da

Threshold ≤ 500

ALogP

5.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O3

Molecular Weight:

428.6570 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2C3=C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

InChIKey:

                        FMEOHNKBCMQEEH-AZSAFAOTSA-N
                        
                    

InChI:

InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22?,23-,25-,26+,27+,28-/m0/s1

Calculated Properties

ALogP:

5.417 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001264

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

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	—	no obvious cytotoxicity	10.1016/s1875-5364(20)60026-7 Chinese Journal of Natural Medicines

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