SCS-C002675

ustusolate A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus ustus (NA)

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

Wenchang

DOI: 10.1021/np900268z · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

390.5 Da

Threshold ≤ 500

ALogP

3.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H34O5

Molecular Weight:

390.5200 Da

SMILES:

C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12

InChIKey:

                        VYUGROORELIDOB-MOHQOPMHSA-N
                        
                    

InChI:

InChI=1S/C23H34O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h5-9,11,14,18,20,24-25,27H,10,12-13,15-16H2,1-4H3/b6-5+,8-7+,11-9+/t18-,20+,22+,23-/m1/s1

Calculated Properties

ALogP:

3.075 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002675

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18735

Biological Activity Data

No bioactivity data available for this compound.

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