SCS-C004581

3-deacetylcitreohybridonol

Pathway: Polyketides | 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 commune (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium commune

South China Sea

DOI: 10.1271/bbb.110332 · Biochem

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.6 Da

Threshold ≤ 500

ALogP

3.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H34O7

Molecular Weight:

458.5510 Da

SMILES:

COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]34CC[C@H](O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O

InChIKey:

                        VIUOSPGYKTZVQM-VSUQDSACSA-N
                        
                    

InChI:

InChI=1S/C26H34O7/c1-12-10-15-23(5,26(21(31)32-7)19(29)13(2)18(28)24(12,26)6)11-14-17-22(3,4)16(27)8-9-25(15,17)20(30)33-14/h10,14-17,27,29H,8-9,11H2,1-7H3/t14-,15+,16-,17+,23-,24-,25+,26+/m0/s1

Calculated Properties

ALogP:

3.262 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004581

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: CMNPD22127

Biological Activity Data

No bioactivity data available for this compound.

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