ITCMDBv1
IngredientID 38178

Phorbol 12-Myristate 13-Acetate

C36H56O8

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Relationship Network

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

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Herb: 4Ingredient: 1Reference: 3Target: 13Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38178
Core Entity Id
62457
Source Entity Count
1
Preferred Name
Phorbol 12-myristate 13-acetate
Name En
Phorbol 12-Myristate 13-Acetate
Pubchem Id
27924
Smiles Canonical
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[C@@]1([H])[C@@](OC(C([H])([H])[H])=O)(C2(C([H])( [H])[H])C([H])([H])[H])[C@]2([H])[C@@](C([H])=C(C([H])([H])O[H])C([H])([H])[C@](O[H])(C(=O)C(C([H])([H])[H])=C3[H])[C@@]34[H])([H])[C@]4(O[H])[C@@]1(C([H])([H])[H])[H])=O
Molecular Formula
C36H56O8
Molecular Weight
616.8360
Inchikey
PHEDXBVPIONUQT-RGYGYFBISA-N
Inchi
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
Isomeric Smiles
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
Cas Id
Ob Score
Mol Logp
5.7529
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
15
Drug Likeness
0.1200
Polar Surface Area
130.0000
Molecular Volume
457.0000
Alogp
6.0000

Names

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

Name
12-Tetradecanoylphorbol 13-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-Tetradecanoylphorbol 13-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-tetradecanoylphorbol 13-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-tetradecanoylphorbol 13-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phorbol 12-myristate 13-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phorbol 12-myristate 13-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phorbol-12-myristate-13-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phorbol 12-myristate 13-acetate
Role
preferred
Source
TCMBank
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
12-O-Tetradecanoylphorbol-13-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
12-O-Tetradecanoylphorbol-13-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Tetradecanoylphorbol 13-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Tetradecanoylphorbol 13-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
16561-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
16561-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Factor A1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Factor A1
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol 12-myristate 13-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Phorbol ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol myristate acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phorbol myristate acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecanoylphorbol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecanoylphorbol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
phorbol-12-myristate-13-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-O-tetradecanoylphorbol-13-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Croton tiglium
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

12-Tetradecanoylphorbol 13-acetatePhorbol-12-myristate-13-acetate巴豆BA DOUPurging Croton12-O-Tetradecanoylphorbol-13-acetate16561-29-8Factor A1Phorbol esterPhorbol myristate acetateTetradecanoylphorbol acetateCroton tiglium

Cross References

Trusted external identifiers retained for this final record.

Hit
C0305
Herb
HBIN000982HBIN039602HBIN039609
Npass
NPC307877NPC5989
Tcmid
1717332011
Sym Map
SMIT17196
Tcm Id
11181111821118316988
Pub Chem
27924
Tcmbank
TCMBANKIN034835TCMBANKIN061032TCMBANKIN004554
Etcm Ingredient
12-Tetradecanoylphorbol 13-acetatePhorbol-12-myristate-13-acetate12-O-tetradecanoylphorbol-13-acetate
Itcmdb Generated
ITX-INGREDIENT-34CC51CB5BA7ITX-INGREDIENT-BB48D855E101ITX-INGREDIENT-FEC8CEA11FE0ITX-INGREDIENT-3E9AC50B79EAITX-INGREDIENT-DFBEDE92C64F

Attributes

Merged source attributes and domain-specific metadata.

Alog P
6
In Ch I
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
Mol Wt
616.8360000000004
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[C@@]1([H])[C@@](OC(C([H])([H])[H])=O)(C2(C([H])( [H])[H])C([H])([H])[H])[C@]2([H])[C@@](C([H])=C(C([H])([H])O[H])C([H])([H])[C@](O[H])(C(=O)C(C([H])([H])[H])=C3[H])[C@@]34[H])([H])[C@]4(O[H])[C@@]1(C([H])([H])[H])[H])=OCCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C
37 Flag
37
C Count
36
Mol Log P
5.752900000000008
N Count
0
O Count
8
P Count
0
S Count
0
In Ch Ikey
PHEDXBVPIONUQT-RGYGYFBISA-N
Tcm Name
巴豆
Tcm Name2
BA DOU
Mol2 Path
/TCM_database/2003_3d_all/8272.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Purging Croton
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
3
Drug Likeness
0.12
Num Hacceptors
8
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Isomeric Smiles
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
Num H Acceptors
8
Canonical Smiles
CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C
Herb Alias Names
Phorbol 12-myristate 13-acetate16561-29-8phorbol-12-myristate-13-acetate12-O-Tetradecanoylphorbol-13-acetate12-O-Tetradecanoylphorbol 13-acetateTetradecanoylphorbol acetatePhorbol esterFactor A1Phorbol myristate acetate
Molecular Weight
616.400
Molecular Volume
457
Molecular Weight
616.8 g/mol
Molecular Formula
C36H56O8
Molecular Formula
C36H56O8C8H8HgO2
Molecular Formula
C36H56O8
Num Rotatable Bonds
15
Num Rotatable Bonds
17
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.9030.951
Quantitative Estimate Of Drug Likeness（Qed）
0.120