SCS-C000777
Juncin ZII
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane diterpenoids
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.
Source Information
Junceella juncea
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella juncea
South China Sea
DOI:
10.1007/s10600-009-9255-8
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
2.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C34H47ClO14
Molecular Weight:
N/A
SMILES:
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)CCC(C)C)[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIKey:
LJWHKXUZGPFDPH-NEVDJYQNSA-N
InChI:
InChI=1S/C34H47ClO14/c1-15(2)10-13-23(40)48-25-28(45-19(6)37)32(9)22(44-18(5)36)12-11-16(3)24(35)27-34(42,17(4)31(41)49-27)30(47-21(8)39)26(32)33(14-43-33)29(25)46-20(7)38/h15,17,22,24-30,42H,3,10-14H2,1-2,4-9H3/t17-,22-,24-,25+,26+,27-,28-,29+,30-,32+,33-,34-/m0/s1
Calculated Properties
ALogP:
2.716 lipophilicity
TPSA:
190.56 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
14
Rotatable Bonds:
8
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.7647 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000777
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Briarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Ecological activity | — | second-instar larvae of Spodoptera litura | 500.0 μg/mL | 10.1007/s10600-009-9255-8 Chemistry of Natural Compounds |
| Antitumor | — | second-instar larvae of Spodoptera litura | 100.0 μg/mL | 10.1007/s10600-009-9255-8 Chemistry of Natural Compounds |
| Antifouling | — | barnacle Balanus amphitrite larvae | 0.004 μg/mL | 10.1007/s10600-009-9255-8 Chemistry of Natural Compounds |