SCS-C005324

botryorhodine H

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Trichoderma sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species NA

Zhanjiang Mangrove Nature Reserve

DOI: 10.1080/14786419.2017.1385023 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.4 Da

Threshold ≤ 500

ALogP

4.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H18O6

Molecular Weight:

378.3800 Da

SMILES:

Cc1cc(O)cc2c1Oc1c(Cc3ccc(O)cc3)c(O)cc(C)c1C(=O)O2

InChIKey:

                        LMSBOSNCHRJDJX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H18O6/c1-11-8-17(25)16(9-13-3-5-14(23)6-4-13)21-19(11)22(26)27-18-10-15(24)7-12(2)20(18)28-21/h3-8,10,23-25H,9H2,1-2H3

Calculated Properties

ALogP:

4.336 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.1364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005324

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30964

Biological Activity Data

No bioactivity data available for this compound.

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