SCS-C004849

hansforester F

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Download: SDF SMILES

Source Information

Ascotricha sinuosa (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Ascotricha Species Ascotricha sinuosa

South China Sea

DOI: 10.1039/c8ra08606k · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

784.8 Da

Threshold ≤ 500

ALogP

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C40H48O16

Molecular Weight:

784.8080 Da

SMILES:

CO[C@H](C)CC(=O)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1

InChIKey:

                        BCKHOQORNVYUCE-MRKXFKPJSA-N
                        
                    

InChI:

InChI=1S/C40H48O16/c1-20(52-6)9-28(41)15-27-16-32(45)19-34(47)38(27)40(51)56-24(5)11-36(49)54-22(3)8-26-14-31(44)18-33(46)37(26)39(50)55-23(4)10-35(48)53-21(2)7-25-12-29(42)17-30(43)13-25/h12-14,16-24,42-47H,7-11,15H2,1-6H3/t20-,21-,22-,23-,24-/m1/s1

Calculated Properties

ALogP:

4.676 lipophilicity

TPSA:

252.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.4250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004849

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30593

Biological Activity Data

No bioactivity data available for this compound.

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