ITCMDBv1
IngredientID 38122

12-o-acetylphorbol-13-tigliate

C27H36O8

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: 5Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38122
Core Entity Id
62019
Source Entity Count
1
Preferred Name
12-o-acetylphorbol-13-tigliate
Name En
Pubchem Id
6451045
Smiles Canonical
[C@]12([H])[C@@](O[H])(C(=O)C(C([H])([H])[H])=C1[H])C([H])([H])C(C([H])([H])O[H])=C([H])[C@]3([H])[C@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@@](OC(=O)\C(=C([H])\C([H])([H]) [H])\C([H])([H])[H])(C4(C([H])([H])[H])C([H])([H])[H])[C@]34[H]
Molecular Formula
C27H36O8
Molecular Weight
488.5770
Inchikey
XKHUBMMYSWHMHN-ZMIJIPAXSA-N
Inchi
InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8-/t15-,18?,19?,20?,22-,25-,26-,27-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.0180
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.3110
Polar Surface Area
130.0000
Molecular Volume
342.0000
Alogp
2.0000

Names

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

Name
12-O-Acetylphorbol-13-Tigliate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12-O-Acetylphorbol-13-Tigliate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-O-Acetylphorbol-13-tigliate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-O-acetylphorbol-13-tigliate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-acetylphorbol-13-tigliate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-acetylphorbol-13-tigliate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Croton tiglium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12-O-Acetylphorbol-13-tigliate
Role
alias
Source
TCMBank
Preferred
No
Name
12-O-Acetylphorbol-13-tigliate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (2E)-(
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (2E)-(
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (2E)-(
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester, (2E)- (
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-55-4
Role
alias
Source
TCMBank
Preferred
No
Name
250268-55-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-55-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-55-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

巴豆Croton tiglium2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (2E)-(2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester, (2E)- (250268-55-43.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000923
Npass
NPC36780
Tcmid
485
Sym Map
SMIT14162
Pub Chem
6451045
Tcmbank
TCMBANKIN040104
Etcm Ingredient
12-O-Acetylphorbol-13-tigliate
Itcmdb Generated
ITX-INGREDIENT-B731E4388DD0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8-/t15-,18?,19?,20?,22-,25-,26-,27-/m1/s1
Mol Wt
488.5770000000003
Smiles
[C@]12([H])[C@@](O[H])(C(=O)C(C([H])([H])[H])=C1[H])C([H])([H])C(C([H])([H])O[H])=C([H])[C@]3([H])[C@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@@](OC(=O)\C(=C([H])\C([H])([H]) [H])\C([H])([H])[H])(C4(C([H])([H])[H])C([H])([H])[H])[C@]34[H]
37 Flag
37
C Count
27
Mol Log P
2.018
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XKHUBMMYSWHMHN-ZMIJIPAXSA-N
Suppress
0
Tcm Name
巴豆
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/巴豆/Structures/12-O-acetylphorbol-13-tigliate.mol2
Reference
3921
Num Hdonors
3
Tcm Name En
Croton tiglium
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
3
Drug Likeness
0.311
Num Hacceptors
8
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)C
Num H Acceptors
8
Canonical Smiles
CC=C(C)C(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)O)CO
Herb Alias Names
250268-55-42-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (2E)-(2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester, (2E)- (
Molecular Weight
488.240
Molecular Volume
342
Molecular Weight
489
Molecule Formula
C27H36O8
Molecular Formula
C27H36O8
Molecular Formula
C27H36O8
Molecular Formula
C27H36O8
Num Rotatable Bonds
4
Num Rotatable Bonds
6
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.311