SCS-C004295

conidiogenone I

Pathway: Terpenoids Superclass: Diterpenoids Class: Cyclopiane diterpenoids

Chemical Structure

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Source Information

Penicillium chrysogenum (fungus)

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

Weizhou Island

DOI: 10.1002/cbdv.201000378 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H30O3

Molecular Weight:

306.4460 Da

SMILES:

C[C@H]1[C@H](O)CC(=O)[C@]2(C)CC[C@H]3[C@H]4[C@H](CC[C@]4(C)CO)C[C@]132

InChIKey:

                        INFSJTQGRIEHHW-YXJGIPBWSA-N
                        
                    

InChI:

InChI=1S/C19H30O3/c1-11-14(21)8-15(22)18(3)7-5-13-16-12(9-19(11,13)18)4-6-17(16,2)10-20/h11-14,16,20-21H,4-10H2,1-3H3/t11-,12+,13-,14+,16+,17+,18-,19-/m0/s1

Calculated Properties

ALogP:

2.787 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9474 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004295

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cyclopiane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20896

Biological Activity Data

No bioactivity data available for this compound.

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