Molecule ID: 10410732

IUPAC Name: 2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]ethanesulfonic acid

Description: The molecule is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.

SMILES: CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(NCCS(=O)(=O)O)=CC3=O)[C@@H](C)CC[C@]12C

SELFIES: [C][C][=C][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring1][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][=C][=O][C@@H1][Branch1][C][C][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][Branch2][C]

InChI: InChI=1S/C23H33NO5S/c1-15-6-5-7-21-22(15,3)9-8-16(2)23(21,4)14-17-12-20(26)18(13-19(17)25)24-10-11-30(27,28)29/h6,12-13,16,21,24H,5,7-11,14H2,1-4H3,(H,27,28,29)/t16-,21+,22+,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 4.4