ITCMDBv1
IngredientID 38417

13-o-tigloylphorbol-20-linoleate

C43H64O8

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38417
Core Entity Id
64537
Source Entity Count
1
Preferred Name
13-o-tigloylphorbol-20-linoleate
Name En
Pubchem Id
6451044
Smiles Canonical
[C@]12([H])[C@@](O[H])(C(=O)C(C([H])([H])[H])=C1[H])C([H])([H])C(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/ C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])[C@]3([H])[C@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[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
C43H64O8
Molecular Weight
708.9770
Inchikey
XVWMMWFBGOHQFS-OSFSTWJBSA-N
Inchi
InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13-,17-16-,29-9+/t31-,33+,34-,36-,38-,41-,42-,43-/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(=C/C)/C
Cas Id
Ob Score
Mol Logp
7.8116
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
18
Drug Likeness
0.0570
Polar Surface Area
130.0000
Molecular Volume
529.0000
Alogp
8.0000

Names

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

Name
13-O-Tigloylphorbol-20-Linoleate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13-O-Tigloylphorbol-20-Linoleate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13-O-Tigloylphorbol-20-linoleate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-O-tigloylphorbol-20-linoleate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-o-tigloylphorbol-20-linoleate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-o-tigloylphorbol-20-linoleate
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
13-O-Tigloylphorbol-20-linoleate
Role
alias
Source
TCMBank
Preferred
No
Name
13-O-Tigloylphorbol-20-linoleate
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-54-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
250268-54-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
250268-54-3
Role
alias
Source
HERB_v2
Preferred
No
Name
250268-54-3
Role
alias
Source
TCMBank
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-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)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-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)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-3-yl)methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
9,12-Octadecadienoic acid (9Z,12Z)-, [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
[trihydroxy-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[trihydroxy-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[trihydroxy-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
TCMBank
Preferred
No
Name
[trihydroxy-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
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 tiglium250268-54-39,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-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)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl ester[trihydroxy-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl]methyl (9Z,12Z)-octadeca-9,12-dienoate3.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
HBIN001280
Npass
NPC166112
Tcmid
21365
Sym Map
SMIT17944
Pub Chem
6451044
Tcmbank
TCMBANKIN038121
Etcm Ingredient
13-O-Tigloylphorbol-20-linoleate
Itcmdb Generated
ITX-INGREDIENT-34D9B4225667

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13-,17-16-,29-9+/t31-,33+,34-,36-,38-,41-,42-,43-/m1/s1
Mol Wt
708.9770000000002
Smiles
[C@]12([H])[C@@](O[H])(C(=O)C(C([H])([H])[H])=C1[H])C([H])([H])C(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])/ C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([H])[C@]3([H])[C@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[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
43
Mol Log P
7.811600000000011
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XVWMMWFBGOHQFS-OSFSTWJBSA-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/13-O-tigloylphorbol-20-linoleate.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
0.057
Num Hacceptors
8
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
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(=C/C)/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(=CC)C)(C)C
Herb Alias Names
250268-54-39,12-Octadecadienoic acid (9Z,12Z)-, ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-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)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-9a-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl ester[trihydroxy-tetramethyl-[(E)-2-methylbut-2-enoyl]oxy-oxo-[?]yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular Weight
708.460
Molecular Volume
529
Molecular Weight
709
Molecular Formula
C43H64O8
Molecular Formula
C43H64O8
Molecular Formula
C43H64O8
Num Rotatable Bonds
18
Num Rotatable Bonds
20
Molecular Polar Surface Area
130
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.057