ITCMDBv1
IngredientID 38408

13-o-acetylphorbol-20-linoleate

C40H60O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38408
Core Entity Id
64452
Source Entity Count
1
Preferred Name
13-o-acetylphorbol-20-linoleate
Name En
Pubchem Id
6451043
Smiles Canonical
CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2C3C(C3(C(C(C2(C4C=C(C(=O)C4(C1)O)C)O)C)O)OC(=O)C)(C)C
Molecular Formula
C40H60O8
Molecular Weight
668.9120
Inchikey
YSXDURFMHDUCMP-BQXPDDNPSA-N
Inchi
InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)C
Cas Id
Ob Score
Mol Logp
6.8653
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
17
Drug Likeness
0.0870
Polar Surface Area
130.0000
Molecular Volume
498.0000
Alogp
7.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
13-O-Acetylphorbol-20-Linoleate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13-O-Acetylphorbol-20-Linoleate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13-O-Acetylphorbol-20-linoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-O-Acetylphorbol-20-linoleate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-o-acetylphorbol-20-linoleate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13-o-acetylphorbol-20-linoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purging Croton
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(acetoxy-trihydroxy-tetramethyl-oxo-[?]yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
(acetoxy-trihydroxy-tetramethyl-oxo-[?]yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(acetoxy-trihydroxy-tetramethyl-oxo-[?]yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(acetoxy-trihydroxy-tetramethyl-oxo-[?]yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
13-0-Acetylphorbol-20-linoleate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-0-Acetylphorbol-20-linoleate
Role
alias
Source
TCMBank
Preferred
No
Name
13-0-Acetylphorbol-20-linoleate
Role
alias
Source
SymMap_v2
Preferred
No
Name
13-0-Acetylphorbol-20-linoleate
Role
alias
Source
HERB_v2
Preferred
No
Name
13-O-Acetylphorbol-20-(9Z,12Z)-octadecadienoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
13-O-Acetylphorbol-20-(9Z,12Z)-octadecadienoate
Role
alias
Source
TCMBank
Preferred
No
Name
13-O-Acetylphorbol-20-(9Z,12Z)-octadecadienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-O-Acetylphorbol-20-(9Z,12Z)-octadecadienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
13-O-Acetylphorbol-20-linoleate
Role
alias
Source
TCMBank
Preferred
No
Name
13-O-Acetylphorbol-20-linoleate
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-53-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-53-2
Role
alias
Source
TCMBank
Preferred
No
Name
250268-53-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-53-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2375782
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2375782
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2375782
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2375782
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

巴豆BA DOUPurging Croton(acetoxy-trihydroxy-tetramethyl-oxo-[?]yl)methyl (9Z,12Z)-octadeca-9,12-dienoate13-0-Acetylphorbol-20-linoleate13-O-Acetylphorbol-20-(9Z,12Z)-octadecadienoate250268-53-29,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl esterCHEMBL2375782

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001270
Npass
NPC162009
Tcmid
484
Sym Map
SMIT14161
Pub Chem
6451043
Tcmbank
TCMBANKIN043707
Etcm Ingredient
13-O-Acetylphorbol-20-linoleate
Itcmdb Generated
ITX-INGREDIENT-E44BAFC18A71

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
Mol Wt
668.9120000000003
37 Flag
37
C Count
40
Mol Log P
6.865300000000009
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YSXDURFMHDUCMP-BQXPDDNPSA-N
Suppress
0
Tcm Name
巴豆
Tcm Name2
BA DOU
Mol2 Path
/TCM_database/2007_3d_all/00484.mol2
Reference
3921
Num Hdonors
3
Tcm Name En
Purging Croton
Num H Donors
3
Drug Likeness
0.087
Num Hacceptors
8
Isomeric Smiles
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)C
Num H Acceptors
8
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2C3C(C3(C(C(C2(C4C=C(C(=O)C4(C1)O)C)O)C)O)OC(=O)C)(C)C
Herb Alias Names
13-O-Acetylphorbol-20-(9Z,12Z)-octadecadienoate250268-53-29,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester9,12-Octadecadienoic acid (9Z,12Z)-, [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl esterCHEMBL237578213-0-Acetylphorbol-20-linoleate(acetoxy-trihydroxy-tetramethyl-oxo-[?]yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular Weight
668.430
Molecular Volume
498
Molecular Weight
668.9 g/mol
Molecule Formula
C40H60O8
Molecular Formula
C40H60O8
Molecular Formula
C40H60O8
Num Rotatable Bonds
17
Num Rotatable Bonds
19
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.476
Quantitative Estimate Of Drug Likeness（Qed）
0.087