Structure Database (LMSD)
Common Name
Phorbol
Systematic Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one
Synonyms
- 4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on
- 4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one
- Phorbol
3D model of Phorbol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
QGVLYPPODPLXMB-UBTYZVCOSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1
SMILES (Click to copy)
[C@@]12([H])C([C@]1(O)[C@@H]([C@@H](C)[C@]1(O)[C@]3([H])C=C(C(=O)[C@]3(CC(CO)=C[C@@]21[H])O)C)O)(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
349.94
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
1.36
Molar Refractivity
95.36
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Created at
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Updated at
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