SCS-C004269

disydonol B

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

6.53

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(CO)cc1Oc1cc(CO)ccc1[C@](C)(O)CCCC(C)C

InChIKey:

                        YNILOTVTYNLFBA-RNPORBBMSA-N
                        
                    

InChI:

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

Calculated Properties

ALogP:

6.531 lipophilicity

TPSA:

90.15 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-C004269

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: CMNPD22034

Biological Activity Data

No bioactivity data available for this compound.

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