SCS-C001786
xidaoisocyanate A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane diterpenoids
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
Phyllidiella pustulosa
(nudibranch)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidiella
Species
Phyllidiella pustulosa
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
275.4 Da
Threshold ≤ 500
ALogP
4.45
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H29NO
Molecular Weight:
275.4360 Da
SMILES:
[C-]#[N+][C@@]1(C)[C@H]2CC[C@](C)(O)C=C[C@H]2CC[C@@]1(C)C(C)C
InChIKey:
XPZSRBVKKLKWQM-JCECYMMASA-N
InChI:
InChI=1S/C18H29NO/c1-13(2)17(4)12-8-14-7-10-16(3,20)11-9-15(14)18(17,5)19-6/h7,10,13-15,20H,8-9,11-12H2,1-5H3/t14-,15-,16+,17-,18-/m0/s1
Calculated Properties
ALogP:
4.454 lipophilicity
TPSA:
24.59 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001786
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.