SCS-C003325
lingshuiol
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Amphidinium sp.
(NA)
Kingdom
NA
Phylum
Alveolata
Class
Dinophyceae
Order
Amphidiniales
Family
Amphidiniaceae
Genus
Amphidinium
Species
NA
Lingshui
DOI:
10.1016/j.bmcl.2004.04.029
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
1351.7 Da
Threshold ≤ 500
ALogP
0.04
Threshold ≤ 5
H-Bond Donors
22
Threshold ≤ 5
H-Bond Acceptors
25
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C69H122O25
Molecular Weight:
1351.7100 Da
SMILES:
C=CCCCCCCCCCC/C=C/C(O)C(O)C1OC(C(O)C(O)C(=C)CCC(O)C2CC(O)C(O)C(C(O)C(O)/C=C(\C)CC(O)CC(O)C(O)C(O)C(O)C(O)C(C)CC(O)C(O)CC(C)/C=C/CCC(O)CC(=O)/C=C/CCCCC(O)CO)O2)CC(O)C1O
InChIKey:
PHKNQVDTMGQQNM-VWEWLMPGSA-N
InChI:
InChI=1S/C69H122O25/c1-6-7-8-9-10-11-12-13-14-15-16-21-28-49(76)61(86)68-64(89)55(82)38-57(94-68)65(90)58(83)42(4)29-30-48(75)56-37-54(81)63(88)69(93-56)62(87)52(79)33-41(3)31-47(74)36-53(80)60(85)67(92)66(91)59(84)43(5)34-51(78)50(77)32-40(2)24-22-23-26-45(72)35-44(71)25-19-17-18-20-27-46(73)39-70/h6,19,21-22,24-25,28,33,40,43,45-70,72-92H,1,4,7-18,20,23,26-27,29-32,34-39H2,2-3,5H3/b24-22+,25-19+,28-21+,41-33+
Calculated Properties
ALogP:
0.043 lipophilicity
TPSA:
480.59 Ų polar surface area
H-Bond Donors:
22
H-Bond Acceptors:
25
Rotatable Bonds:
51
Ring Count:
2
(0 aromatic)
Chiral Centers:
27
Fsp³:
0.8116 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003325
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.