SCS-C004173

herbarone

Pathway: Polyketides

Chemical Structure

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Source Information

Torula herbarum (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Torulaceae Genus Torula Species Torula herbarum

Beihai

DOI: 10.1021/np300642t · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

308.3 Da

Threshold ≤ 500

ALogP

0.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O6

Molecular Weight:

308.3300 Da

SMILES:

COc1cc(OC)c2c(c1)C(=O)[C@@H]1C[C@@H](O)C[C@@]2(O)[C@@H]1CO

InChIKey:

                        KKVJAMUGDMBKBM-ISTPORRPSA-N
                        
                    

InChI:

InChI=1S/C16H20O6/c1-21-9-4-11-14(13(5-9)22-2)16(20)6-8(18)3-10(15(11)19)12(16)7-17/h4-5,8,10,12,17-18,20H,3,6-7H2,1-2H3/t8-,10-,12-,16-/m1/s1

Calculated Properties

ALogP:

0.467 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004173

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22177

Biological Activity Data

No bioactivity data available for this compound.

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