SCS-C002546

chrodrimanin P

Pathway: Polyketides | Terpenoids

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Haikou Bay

DOI: 10.1016/j.fitote.2017.08.002 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.5 Da

Threshold ≤ 500

ALogP

2.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H30O7

Molecular Weight:

442.5080 Da

SMILES:

C[C@@H]1Cc2c(c(O)cc3c2[C@H](O)[C@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@H](O)[C@]2(C)O3)C(=O)O1

InChIKey:

                        YXQWJUBIVWMQKE-LDTXZJLYSA-N
                        
                    

InChI:

InChI=1S/C25H30O7/c1-11-8-12-18(22(30)31-11)13(26)9-14-19(12)20(29)21-24(4)7-6-16(27)23(2,3)15(24)10-17(28)25(21,5)32-14/h6-7,9,11,15,17,20-21,26,28-29H,8,10H2,1-5H3/t11-,15+,17+,20+,21+,24+,25+/m1/s1

Calculated Properties

ALogP:

2.846 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002546

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28958

Biological Activity Data

No bioactivity data available for this compound.

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