SCS-C002545

chrodrimanin O

Pathway: Terpenoids

Chemical Structure

Loading 3D structure...

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

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

531.9 Da

Threshold ≤ 500

ALogP

5.02

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:

C25H29Cl3O6

Molecular Weight:

531.8600 Da

SMILES:

C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C(Cl)(Cl)C[C@]2(C)[C@@H]1C3

InChIKey:

                        HIERVQFIXYRVKY-YMQFFYSRSA-N
                        
                    

InChI:

InChI=1S/C25H29Cl3O6/c1-10-6-11-12-7-14-23(4)9-25(27,28)21(32)22(2,3)13(23)8-15(29)24(14,5)34-19(12)17(26)18(30)16(11)20(31)33-10/h10,13-15,29-30H,6-9H2,1-5H3/t10-,13+,14+,15+,23+,24-/m1/s1

Calculated Properties

ALogP:

5.017 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002545

NPClassifier Pathway:

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: CMNPD28957

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds