SCS-C000048

Alterporriol M

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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Download: SDF SMILES

Source Information

Alternaria sp. ZJ9-6B (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

Zhanjiang Mangrove

DOI: 10.3390/md9050832 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

602.5 Da

Threshold ≤ 500

ALogP

2.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C32H26O12

Molecular Weight:

602.5000 Da

SMILES:

COc1c(-c2cc(O)c3c(c2OC)C(=O)c2cc(O)c(C)cc2C3=O)cc(O)c2c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@H]1O)C2=O

InChIKey:

                        HMIMHGZMSJACHB-ILTAKGHYSA-N
                        
                    

InChI:

InChI=1S/C32H26O12/c1-10-5-11-12(6-16(10)33)26(38)23-21(25(11)37)17(34)7-13(29(23)43-3)14-8-18(35)22-24(30(14)44-4)28(40)20-15(27(22)39)9-19(36)32(2,42)31(20)41/h5-8,19,31,33-36,41-42H,9H2,1-4H3/t19-,31+,32-/m1/s1

Calculated Properties

ALogP:

2.123 lipophilicity

TPSA:

208.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000048

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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