SCS-C003141

onchidione

Pathway: Polyketides Superclass: Cyclic polyketides | Linear polyketides Class: 4-pyrone derivatives | Open-chain polyketides Glycoside

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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

Onchidium sp. (NA)

Original source name: Onchidium sp.|pulmonate mollusks

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Systellommatophora Family Onchidiidae Genus Onchidium Species NA

Hainan Island

DOI: 10.1016/j.tet.2009.03.052 · Tetrahedron

pulmonate mollusks (NA)

Original source name: Onchidium sp.|pulmonate mollusks

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order NA Family NA Genus NA Species NA

Hainan Island

DOI: 10.1016/j.tet.2009.03.052 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

642.8 Da

Threshold ≤ 500

ALogP

6.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C37H54O9

Molecular Weight:

642.8300 Da

SMILES:

CCC(=O)[C@H](C)c1oc([C@H](C)[C@@H]2O[C@](O)([C@@H](C)c3oc(CC)c(C)c(=O)c3C)[C@@H](C)[C@@H](OC(=O)CC(C)C)[C@@H]2C)c(C)c(=O)c1C

InChIKey:

                        UPRGDUGFSIIFOF-SIJDCANCSA-N
                        
                    

InChI:

InChI=1S/C37H54O9/c1-14-27(38)18(5)32-20(7)31(41)21(8)33(45-32)23(10)34-24(11)36(44-29(39)16-17(3)4)26(13)37(42,46-34)25(12)35-22(9)30(40)19(6)28(15-2)43-35/h17-18,23-26,34,36,42H,14-16H2,1-13H3/t18-,23-,24+,25-,26-,34-,36-,37+/m0/s1

Calculated Properties

ALogP:

6.696 lipophilicity

TPSA:

133.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.6757 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003141

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides Linear polyketides

NPClassifier Class:

4-pyrone derivatives Open-chain polyketides

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19517

Biological Activity Data

No bioactivity data available for this compound.

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