SCS-C005529

cladosporisteroid C

Pathway: Terpenoids Superclass: Steroids Class: Ecdysteroids

Chemical Structure

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Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

South China Sea

DOI: 10.1016/j.steroids.2017.12.001 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H34O4

Molecular Weight:

374.5210 Da

SMILES:

COC1(OC)CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12

InChIKey:

                        AXWFOQMABDNGAW-UQXDBHSJSA-N
                        
                    

InChI:

InChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3/t16-,17+,18+,19-,21-,22-/m1/s1

Calculated Properties

ALogP:

4.322 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8261 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005529

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ecdysteroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30499

Biological Activity Data

No bioactivity data available for this compound.

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