SCS-C004354

disydonol C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Weizhou Island

DOI: 10.1016/j.bmcl.2011.12.083 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

486.7 Da

Threshold ≤ 500

ALogP

6.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O5

Molecular Weight:

486.6930 Da

SMILES:

CC(C)CCC[C@](C)(O)c1ccc(Cc2cc([C@@](C)(O)CCCC(C)C)c(O)cc2CO)cc1O

InChIKey:

                        IVRQFCVGCSKHLJ-KYJUHHDHSA-N
                        
                    

InChI:

InChI=1S/C30H46O5/c1-20(2)9-7-13-29(5,34)25-12-11-22(16-27(25)32)15-23-17-26(28(33)18-24(23)19-31)30(6,35)14-8-10-21(3)4/h11-12,16-18,20-21,31-35H,7-10,13-15,19H2,1-6H3/t29-,30-/m0/s1

Calculated Properties

ALogP:

6.248 lipophilicity

TPSA:

101.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004354

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: CMNPD22035

Biological Activity Data

No bioactivity data available for this compound.

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