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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22155
- Core Entity Id
- 27810
- Source Entity Count
- 1
- Preferred Name
- Ingenol-3-hexadecanoate
- Name En
- Pubchem Id
- 56841025
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
- Molecular Formula
- C36H58O6
- Molecular Weight
- 586.8540
- Inchikey
- DOSPRDHNGNPKKJ-BYPUAWAASA-N
- Inchi
- InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8474
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ingenol-3-Hexadecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ingenol-3-Hexadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ingenol-3-hexadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ingenol-3-hexadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ingenol-3-hexadecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
52557-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
52557-26-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2430127
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2430127
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-(1a.alpha.,2.alpha.,5.beta.,5a.beta.,6.beta.,8a.alpha.,9.alpha.,10a.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ingenol 3-hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ingenol 3-hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ingenol 3-palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ingenol 3-palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ingenol 3-palmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ingenol 3-palmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitic acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-octahydro-5beta,5abeta-dihydroxy-4-hydroxymethyl-1,1,7,9alpha-tetramethyl-11-oxo-1H-2alpha,8aalpha-methanocyclopenta[a]cyclopropa[e]cyclodecen-6beta-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitic acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-octahydro-5beta,5abeta-dihydroxy-4-hydroxymethyl-1,1,7,9alpha-tetramethyl-11-oxo-1H-2alpha,8aalpha-methanocyclopenta[a]cyclopropa[e]cyclodecen-6beta-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
52557-26-3CHEMBL2430127Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-(1a.alpha.,2.alpha.,5.beta.,5a.beta.,6.beta.,8a.alpha.,9.alpha.,10a.alpha.)]-Ingenol 3-hexadecanoateIngenol 3-palmitateIngenol 3-palmitic acidPalmitic acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-octahydro-5beta,5abeta-dihydroxy-4-hydroxymethyl-1,1,7,9alpha-tetramethyl-11-oxo-1H-2alpha,8aalpha-methanocyclopenta[a]cyclopropa[e]cyclodecen-6beta-yl ester[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030165
Npass
NPC308191
Tcmid
11058
Sym Map
SMIT15945
Pub Chem
56841025
Tcmbank
TCMBANKIN044697
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1
Mol Wt
586.8540000000004
Smiles
CCCCCCCCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
Mol Log P
6.84740000000001
Version
v1,v2
In Ch Ikey
DOSPRDHNGNPKKJ-BYPUAWAASA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11060.mol2
Reference
660
Num Hdonors
3
Drug Likeness
0.104
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
Herb Alias Names
Ingenol 3-palmitate52557-26-3Ingenol 3-hexadecanoateCHEMBL2430127[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoateHexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-Ingenol 3-palmitic acidHexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-(1a.alpha.,2.alpha.,5.beta.,5a.beta.,6.beta.,8a.alpha.,9.alpha.,10a.alpha.)]-Palmitic acid (1aR)-1aalpha,2beta,5,5a,6,9,10,10aalpha-octahydro-5beta,5abeta-dihydroxy-4-hydroxymethyl-1,1,7,9alpha-tetramethyl-11-oxo-1H-2alpha,8aalpha-methanocyclopenta[a]cyclopropa[e]cyclodecen-6beta-yl ester
Molecular Weight
586.8 g/mol
Molecule Formula
C36H58O6
Molecular Formula
C36H58O6
Molecular Formula
C36H58O6
Num Rotatable Bonds
16