SCS-C002549

chrodrimanin S

Pathway: Terpenoids Superclass: Triterpenoids

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

456.5 Da

Threshold ≤ 500

ALogP

3.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H32O7

Molecular Weight:

456.5350 Da

SMILES:

CO[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:

                        NGKDELKJNZLSFY-WQVXKCIISA-N
                        
                    

InChI:

InChI=1S/C26H32O7/c1-12-22(31-6)20-13-9-17-25(4)8-7-18(28)24(2,3)16(25)11-19(29)26(17,5)33-15(13)10-14(27)21(20)23(30)32-12/h7-8,10,12,16-17,19,22,27,29H,9,11H2,1-6H3/t12-,16+,17+,19+,22+,25+,26-/m1/s1

Calculated Properties

ALogP:

3.501 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002549

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: CMNPD28961

Biological Activity Data

No bioactivity data available for this compound.

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