SCS-C003592
2-[[(1aR,4R,4aR,7R,7aS,7bR)-4-methoxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methylamino]ethanesulfonic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Aromadendrane sesquiterpenoids
Chemical Structure
![Structure of 2-[[(1aR,4R,4aR,7R,7aS,7bR)-4-methoxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methylamino]ethanesulfonic acid](/scsmarinenp/static/images/structures/SCS-C003592.png)
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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
Melithaea squamata
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Melithaeidae
Genus
Melithaea
Species
Melithaea squamata
Sanya
DOI:
10.1039/c3np70117d
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
373.6 Da
Threshold ≤ 500
ALogP
2.97
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H35NO4S
Molecular Weight:
373.5590 Da
SMILES:
CO[C@]1(C)CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@@]3(C)CNCCS(=O)(=O)O)C2(C)C
InChIKey:
OMVQPKQKZVZTMM-WZDWFBNESA-N
InChI:
InChI=1S/C19H35NO4S/c1-17(2)13-7-9-19(4,24-5)14-6-8-18(3,16(14)15(13)17)12-20-10-11-25(21,22)23/h13-16,20H,6-12H2,1-5H3,(H,21,22,23)/t13-,14-,15-,16-,18+,19-/m1/s1
Calculated Properties
ALogP:
2.967 lipophilicity
TPSA:
75.63 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003592
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Aromadendrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.