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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38156
- Core Entity Id
- 62282
- Source Entity Count
- 1
- Preferred Name
- 12-o-tigloylphorbol-13-(2-methylbutyrate)
- Name En
- Pubchem Id
- 6451046
- Smiles Canonical
- CCC(C)C(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO
- Molecular Formula
- C30H42O8
- Molecular Weight
- 530.6580
- Inchikey
- AKFIXMYXISUTAF-XGISRZLOSA-N
- Inchi
- InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1
- Isomeric Smiles
- CCC(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(=C\C)/C
- Cas Id
- Ob Score
- Mol Logp
- 3.0442
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2710
- Polar Surface Area
- 130.0000
- Molecular Volume
- 382.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-Tigloylphorbol-13-(2-Methylbutyrate)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12-O-Tigloylphorbol-13-(2-Methylbutyrate)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-O-Tigloylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-O-Tigloylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-tigloylphorbol-13-(2-methylbutyrate)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-tigloylphorbol-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-Tigloylphorbol-13-(2-methylbutyrate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
12-O-Tigloylphorbol-13-(2-methylbutyrate)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (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, (2E)-(
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (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, (2E)-(
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (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, (2E)-(
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (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, (2E)- (
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-57-6
Role
alias
Source
TCMBank
Preferred
No
Name
250268-57-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴豆BA DOUPurging Croton2-Butenoic acid, 2-methyl-, (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, (2E)-(2-Butenoic acid, 2-methyl-, (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, (2E)- (250268-57-6[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate[dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000957
Npass
NPC137599
Tcmid
21366
Sym Map
SMIT17945
Pub Chem
6451046
Tcmbank
TCMBANKIN039445
Etcm Ingredient
12-O-Tigloylphorbol-13-(2-methylbutyrate)
Itcmdb Generated
ITX-INGREDIENT-B255777C23B1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1
Mol Wt
530.6580000000002
37 Flag
37
C Count
30
Mol Log P
3.044200000000002
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AKFIXMYXISUTAF-XGISRZLOSA-N
Suppress
0
Tcm Name
巴豆
Tcm Name2
BA DOU
Mol2 Path
/TCM_database/2007_3d_all/21382.mol2
Reference
3921
Num Hdonors
3
Tcm Name En
Purging Croton
Num H Donors
3
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CCC(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(=C\C)/C
Num H Acceptors
8
Canonical Smiles
CCC(C)C(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO
Herb Alias Names
250268-57-62-Butenoic acid, 2-methyl-, (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, (2E)-([(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate[dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate2-Butenoic acid, 2-methyl-, (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, (2E)- (
Molecular Weight
530.290
Molecular Volume
382
Molecular Weight
531
Molecular Formula
C30H42O8
Molecular Formula
C30H42O8
Num Rotatable Bonds
6
Num Rotatable Bonds
8
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.271