SCS-C002553

chrodrimanin K

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

Chemical Structure

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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: 10.1021/acs.jnatprod.6b01061 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

463.0 Da

Threshold ≤ 500

ALogP

4.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H31ClO6

Molecular Weight:

462.9700 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)CC[C@]2(C)[C@@H]1C3

InChIKey:

                        JNXFWWUYFSVCSO-WWJBISNUSA-N
                        
                    

InChI:

InChI=1S/C25H31ClO6/c1-11-8-12-13-9-15-24(4)7-6-16(27)23(2,3)14(24)10-17(28)25(15,5)32-21(13)19(26)20(29)18(12)22(30)31-11/h11,14-15,17,28-29H,6-10H2,1-5H3/t11-,14+,15+,17+,24+,25-/m1/s1

Calculated Properties

ALogP:

4.233 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-C002553

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28972

Biological Activity Data

No bioactivity data available for this compound.

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