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Herb: 2Ingredient: 1Reference: 2Target: 5Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38130
- Core Entity Id
- 62092
- Source Entity Count
- 1
- Preferred Name
- 12-o-decanoylphorbol-13-(2-methylbutyrate)
- Name En
- Pubchem Id
- 476547
- Smiles Canonical
- CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C(C)CC)O)C
- Molecular Formula
- C35H54O8
- Molecular Weight
- 602.8090
- Inchikey
- MJYTZOPOHSKFOT-ZAJMFEHASA-N
- Inchi
- InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1
- Isomeric Smiles
- CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(C(C=C(C[C@]3(C2C=C(C3=O)C)O)CO)C4[C@@]1(C4(C)C)OC(=O)C(C)CC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2187
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1490
- Polar Surface Area
- 130.0000
- Molecular Volume
- 449.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-Decanoylphorbol-13-(2-Methylbutyrate)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12-O-Decanoylphorbol-13-(2-Methylbutyrate)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-O-Decanoylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-O-Decanoylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-decanoylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-decanoylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
itcmdb_public
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-Decanoylphorbol-13-(2-methylbutyrate)
Role
alias
Source
TCMBank
Preferred
No
Name
12-O-Decanoylphorbol-13-(2-methylbutyrate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-56-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-56-5
Role
alias
Source
HERB_v2
Preferred
No
Name
250268-56-5
Role
alias
Source
TCMBank
Preferred
No
Name
4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9V6Y
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9V6Y
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4F4839
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4F4839
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20947887
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20947887
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Decanoic acid,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Decanoic acid,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴豆BA DOUPurging Croton250268-56-54a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoateAC1L9V6YCTK4F4839DTXSID20947887Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl esterDecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl esterDecanoic acid,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester (9CI)[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000930
Npass
NPC157248
Tcmid
4838
Sym Map
SMIT14929
Pub Chem
476547
Tcmbank
TCMBANKIN037186
Etcm Ingredient
12-O-Decanoylphorbol-13-(2-methylbutyrate)
Itcmdb Generated
ITX-INGREDIENT-615926EF527A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1
Mol Wt
602.8090000000003
37 Flag
37
C Count
35
Mol Log P
5.218700000000006
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MJYTZOPOHSKFOT-ZAJMFEHASA-N
Suppress
0
Tcm Name
巴豆
Tcm Name2
BA DOU
Mol2 Path
/TCM_database/2007_3d_all/04839.mol2
Reference
3921
Num Hdonors
3
Tcm Name En
Purging Croton
Num H Donors
3
Drug Likeness
0.149
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(C(C=C(C[C@]3(C2C=C(C3=O)C)O)CO)C4[C@@]1(C4(C)C)OC(=O)C(C)CC)O)C
Num H Acceptors
8
Canonical Smiles
CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C(C)CC)O)C
Herb Alias Names
250268-56-5Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl esterDecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl esterDTXSID20947887[dihydroxy-(hydroxymethyl)-tetramethyl-(2-methylbutanoyloxy)-oxo-[?]yl] decanoate4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-[(2-methylbutanoyl)oxy]-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl decanoate
Molecular Weight
602.380
Molecular Volume
449
Molecular Weight
602.8 g/mol
Molecule Formula
C35H54O8
Molecular Formula
C35H54O8
Molecular Formula
C35H54O8
Num Rotatable Bonds
13
Num Rotatable Bonds
15
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.845
Quantitative Estimate Of Drug Likeness（Qed）
0.149