SCS-C003983
kalihinol P
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane 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
Acanthella cavernosa
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Acanthella
Species
Acanthella cavernosa
Xisha Islands
DOI:
10.1016/j.tet.2012.01.084
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
425.0 Da
Threshold ≤ 500
ALogP
5.28
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H33ClN2O2S
Molecular Weight:
425.0380 Da
SMILES:
[C-]#[N+][C@@]1(C)CC[C@H]([C@@]2(C)CC[C@H](Cl)C(C)(C)O2)[C@H]2[C@@H](N=C=S)[C@](C)(O)CC[C@@H]21
InChIKey:
CIABNVZZHQIWMQ-QJUHQHJTSA-N
InChI:
InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,24-6)14-8-11-21(4,26)18(17(14)15)25-13-28/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1
Calculated Properties
ALogP:
5.278 lipophilicity
TPSA:
46.18 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.9091 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003983
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.