SCS-C002554

chrodrimanin L

Pathway: Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

Chemical Structure

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

531.9 Da

Threshold ≤ 500

ALogP

4.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

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](C3)[C@@]2(C)[C@@H](Cl)C(Cl)C(=O)C(C)(C)[C@@H]2C[C@@H]1O

InChIKey:

                        NRHSHMGYZPIQPR-JROPVXRFSA-N
                        
                    

InChI:

InChI=1S/C25H29Cl3O6/c1-9-6-10-11-7-13-24(4)12(23(2,3)21(31)17(27)20(24)28)8-14(29)25(13,5)34-19(11)16(26)18(30)15(10)22(32)33-9/h9,12-14,17,20,29-30H,6-8H2,1-5H3/t9-,12+,13+,14+,17?,20+,24+,25-/m1/s1

Calculated Properties

ALogP:

4.668 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-C002554

NPClassifier Pathway:

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: CMNPD28973

Biological Activity Data

No bioactivity data available for this compound.

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