SCS-C003998

isopolisin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane 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

Pestalotia heterocornis (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotia heterocornis

Xisha Islands

DOI: 10.3390/md15030069 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.3 Da

Threshold ≤ 500

ALogP

1.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H18O3

Molecular Weight:

210.2730 Da

SMILES:

CC1=CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@@H]1O

InChIKey:

                        UNIPZVVERHJIFN-JFGNBEQYSA-N
                        
                    

InChI:

InChI=1S/C12H18O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h3,9-10,13H,4-7H2,1-2H3/t9-,10+,12-/m1/s1

Calculated Properties

ALogP:

1.799 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003998

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28982

Biological Activity Data

No bioactivity data available for this compound.

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