SCS-C005699

15G256iota

Pathway: Polyketides | Shikimates and Phenylpropanoids Superclass: Macrolides | Coumarins Class: Isocoumarins | Zearalenones

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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

Halorosellinia oceanica (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Halorosellinia Species Halorosellinia oceanica

Shenzhen

DOI: 10.1039/b305250h · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

560.6 Da

Threshold ≤ 500

ALogP

3.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C28H32O12

Molecular Weight:

560.5520 Da

SMILES:

C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1

InChIKey:

                        LHRXYBIUMYAXOQ-KLHDSHLOSA-N
                        
                    

InChI:

InChI=1S/C28H32O12/c1-13-5-17-9-19(29)11-21(31)25(17)27(35)40-16(4)8-24(34)38-14(2)6-18-10-20(30)12-22(32)26(18)28(36)39-15(3)7-23(33)37-13/h9-16,29-32H,5-8H2,1-4H3/t13-,14-,15-,16-/m1/s1

Calculated Properties

ALogP:

3.042 lipophilicity

TPSA:

186.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005699

NPClassifier Pathway:

Polyketides Shikimates and Phenylpropanoids

NPClassifier Superclass:

Macrolides Coumarins

NPClassifier Class:

Isocoumarins Zearalenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12440

Biological Activity Data

No bioactivity data available for this compound.

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