SCS-C002547

chrodrimanin Q

Pathway: Terpenoids Superclass: Triterpenoids

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

484.5 Da

Threshold ≤ 500

ALogP

3.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H32O8

Molecular Weight:

484.5450 Da

SMILES:

CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3

InChIKey:

                        DYQKBALSPZQWQD-FWEFFTEASA-N
                        
                    

InChI:

InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1

Calculated Properties

ALogP:

3.417 lipophilicity

TPSA:

119.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.5926 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002547

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28959

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds