SCS-C008143

ester wortmannolol

Pathway: Terpenoids Superclass: Steroids Class: Pregnane steroids

Chemical Structure

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Source Information

Aspergillus sclerotiorum (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus sclerotiorum

South China Sea

DOI: 10.3390/md24040128 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

384.4 Da

Threshold ≤ 500

ALogP

2.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H24O6

Molecular Weight:

384.4280 Da

SMILES:

CC(=O)O[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@]1(C)c2c(coc2C3=O)[C@@H](O)[C@@H]2O[C@@H]21

InChIKey:

                        MDVSODMSWRHBHE-BIKQTCMSSA-N
                        
                    

InChI:

InChI=1S/C22H24O6/c1-9(23)27-13-5-4-11-14-12(6-7-21(11,13)2)22(3)15-10(8-26-18(15)17(14)25)16(24)19-20(22)28-19/h8,11,13,16,19-20,24H,4-7H2,1-3H3/t11-,13-,16+,19-,20-,21-,22+/m0/s1

Calculated Properties

ALogP:

2.986 lipophilicity

TPSA:

89.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008143

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Pregnane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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