SCS-C002945

integracin B

Pathway: Polyketides Superclass: Aromatic polyketides Class: Catechols with side chains

Chemical Structure

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Source Information

Sonneratia hainanensis (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Myrtales Family Lythraceae Genus Sonneratia Species Sonneratia hainanensis

Hainan Island

DOI: 10.1002/chir.22012 · Chirality

Drug-likeness (Lipinski Ro5)

Molecular Weight

586.8 Da

Threshold ≤ 500

ALogP

8.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C35H54O7

Molecular Weight:

586.8100 Da

SMILES:

CCC[C@@H](O)CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1

InChIKey:

                        IKNYNBVDLOWJFN-AKGWNBJDSA-N
                        
                    

InChI:

InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3/t28-,32-/m1/s1

Calculated Properties

ALogP:

8.462 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.6286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002945

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Catechols with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23119

Biological Activity Data

No bioactivity data available for this compound.

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