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SCS-C004731

(-)-1-hydroxybyssochlamic acid

Pathway: Polyketides Superclass: Cyclic polyketides Class: Nonadrides
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Chemical Structure

Structure of (-)-1-hydroxybyssochlamic acid
Loading 3D structure...
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

unidentified fungus (NA)
Original source name: Unknown-fungus sp.|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1080/10286020600727418  · Journal of Asian Natural Products Research
Unknown-fungus sp. (NA)
Original source name: Unknown-fungus sp.|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA
South China Sea
DOI: 10.1080/10286020600727418  · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight
348.4 Da
Threshold ≤ 500
ALogP
1.34
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C18H20O7
Molecular Weight:
348.3510 Da
SMILES:
CCC[C@@H]1CC2=C(C[C@H](CC)[C@H](O)C3=C1C(=O)OC3=O)C(=O)OC2=O
InChIKey:
CSZIQSKJVWELPK-QIBSRJKCSA-N
InChI:
InChI=1S/C18H20O7/c1-3-5-9-7-11-10(15(20)24-16(11)21)6-8(4-2)14(19)13-12(9)17(22)25-18(13)23/h8-9,14,19H,3-7H2,1-2H3/t8-,9+,14-/m0/s1
Calculated Properties
ALogP:
1.344 lipophilicity
TPSA:
106.97 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3 (0 aromatic)
Chiral Centers:
3
Fsp³:
0.5556 fraction sp³ carbon

Database Information

Compound ID:
SCS-C004731
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Nonadrides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD16660

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged