SCS-C002678

ustusolate D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Drimane sesquiterpenoids

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

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

420.5 Da

Threshold ≤ 500

ALogP

2.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H32O7

Molecular Weight:

420.5020 Da

SMILES:

COC(/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12)OC

InChIKey:

                        IHLICQZFMFYTOA-ODJYOQRJSA-N
                        
                    

InChI:

InChI=1S/C23H32O7/c1-21(2)11-8-12-22(3)19(21)16(13-15-14-29-20(25)23(15,22)26)30-17(24)9-6-7-10-18(27-4)28-5/h6-7,9-10,13,16,18-19,26H,8,11-12,14H2,1-5H3/b9-6+,10-7+/t16-,19+,22+,23+/m1/s1

Calculated Properties

ALogP:

2.690 lipophilicity

TPSA:

91.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002678

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: CMNPD18738

Biological Activity Data

No bioactivity data available for this compound.

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