Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40134
- Core Entity Id
- 80470
- Source Entity Count
- 1
- Preferred Name
- 20-od-ingenol z
- Name En
- Pubchem Id
- 10929173
- Smiles Canonical
- CCCCCC=CC=CC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
- Molecular Formula
- C30H42O6
- Molecular Weight
- 498.6600
- Inchikey
- PDJLXCBLDTYKBP-XTESEOKLSA-N
- Inchi
- InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21-,22-,24+,25+,26-,29+,30-/m1/s1
- Isomeric Smiles
- CCCCC/C=C\C=C\C(=O)OCC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C
- Cas Id
- Ob Score
- 32.0487
- Mol Logp
- 4.0588
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1530
- Polar Surface Area
- 104.0000
- Molecular Volume
- 358.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-O-(2'E,4’Z-Decadienoyl)Ingenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-O-(2'E,4’Z-Decadienoyl)ingenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-O-(2'E,4’Z-Decadienoyl)ingenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-OD-ingenol Z
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-Od-Ingenol Z
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-od-ingenol z
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20-od-ingenol z
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20-od-ingenol,z
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
甘遂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN SUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kansui Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20-O-(2'E, 4'E-decadienoyl)ingenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-O-(2'E,4' E-Decadienoyl)Ingenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-O-(2'E,4'E-Decadienoyl)ingenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-o-(2'e,4' e-decadienoyl)ingenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euphorbia kansui
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20-O-(2'E,4'Z-decadienoyl)-ingenol
Role
alias
Source
TCMBank
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.
20-O-(2'E,4’Z-Decadienoyl)Ingenol20-od-ingenol,z甘遂GAN SUIKansui Euphorbia20-O-(2'E, 4'E-decadienoyl)ingenol20-O-(2'E,4' E-Decadienoyl)Ingenol20-O-(2'E,4'E-Decadienoyl)ingenolEuphorbia kansui20-O-(2'E,4'Z-decadienoyl)-ingenol3.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
HBIN003428HBIN003435HBIN003427
Npass
NPC5899NPC263360
Tcmid
48284827
Tcmsp
MOL002598
Sym Map
SMIT04811SMIT14923SMIT14922
Pub Chem
1092917311027470
Tcmbank
TCMBANKIN017500TCMBANKIN028571TCMBANKIN060866TCMBANKIN032913TCMBANKIN056672
Etcm Ingredient
20-O-(2'E,4'Z-decadienoyl)-ingenol20-O-(2'E,4’Z-Decadienoyl)ingenol20-od-ingenol,z20-O-(2'E, 4'E-decadienoyl)ingenol
Itcmdb Generated
ITX-INGREDIENT-16210B979A32ITX-INGREDIENT-2CDCFC6F2D95ITX-INGREDIENT-2E3868E8D400ITX-INGREDIENT-D4C22A587922ITX-INGREDIENT-DBF2790B7241ITX-INGREDIENT-4F33788558DDITX-INGREDIENT-91B26CE20477ITX-INGREDIENT-FAE666B54B84
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21-,22-,24+,25+,26-,29+,30-/m1/s1
Mol Wt
498.6600000000003
Smiles
CCCCCC=CC=CC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
37 Flag
37
C Count
30
Mol Log P
4.058800000000004
N Count
0
O Count
6
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PDJLXCBLDTYKBP-XTESEOKLSA-N
Ob Score
32.04866932.0486691732.049
Suppress
0
Tcm Name
甘遂
Tcm Name2
GAN SUI
Mol2 Path
/TCM_database/2007_3d_all/04829.mol2
Reference
4645
Num Hdonors
3
Tcm Name En
Kansui Euphorbia
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
3
Drug Likeness
0.153
Num Hacceptors
6
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Isomeric Smiles
CCCCC/C=C\C=C\C(=O)OCC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C
Molecule Weight
498.72
Num H Acceptors
6
Canonical Smiles
CCCCCC=CC=CC(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
Molecular Weight
498.300
Molecular Volume
358
Molecular Weight
498.72
Molecule Formula
C30H42O6
Molecular Formula
C30H42O6
Molecular Formula
C30H42O6
Molecular Formula
C30H42O6
Num Rotatable Bonds
8
Num Rotatable Bonds
9
Molecular Polar Surface Area
104
Fda Maximum Daily Dose (Fdamdd)
0.9590.999
Quantitative Estimate Of Drug Likeness（Qed）
0.202