Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23684
- Core Entity Id
- 29512
- Source Entity Count
- 1
- Preferred Name
- Kansuinin h
- Name En
- Pubchem Id
- 101353185
- Smiles Canonical
- CC1C2C3(CC(C(C3C(C(=C)C(C(C(C(C(C1=O)O2)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C
- Molecular Formula
- C37H46O15
- Molecular Weight
- 730.7600
- Inchikey
- ZIQFRLURADCCFJ-IOLPJYRTSA-N
- Inchi
- InChI=1S/C37H46O15/c1-17-26(43)32-35(8,9)33(49-22(6)41)29(50-34(44)24-14-12-11-13-15-24)28(47-20(4)39)18(2)27(46-19(3)38)25-31(48-21(5)40)36(10,45)16-37(25,30(17)51-32)52-23(7)42/h11-15,17,25,27-33,45H,2,16H2,1,3-10H3/t17-,25+,27+,28+,29-,30-,31-,32+,33-,36-,37-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@]3(C[C@@]([C@@H]([C@@H]3[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@H](C1=O)O2)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5802
- Num H Donors
- 1
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kansuinin H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kansuinin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kansuinin H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kansuinin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kansuinin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kansuinin h
Role
preferred
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
甘遂GAN SUIKansui Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032053
Tcmid
12140
Sym Map
SMIT16172
Pub Chem
101353185
Tcmbank
TCMBANKIN049214
Etcm Ingredient
Kansuinin H
Itcmdb Generated
ITX-INGREDIENT-3448494C5798
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H46O15/c1-17-26(43)32-35(8,9)33(49-22(6)41)29(50-34(44)24-14-12-11-13-15-24)28(47-20(4)39)18(2)27(46-19(3)38)25-31(48-21(5)40)36(10,45)16-37(25,30(17)51-32)52-23(7)42/h11-15,17,25,27-33,45H,2,16H2,1,3-10H3/t17-,25+,27+,28+,29-,30-,31-,32+,33-,36-,37-/m1/s1
Mol Wt
730.7600000000002
Mol Log P
2.5802
Version
v1,v2
In Ch Ikey
ZIQFRLURADCCFJ-IOLPJYRTSA-N
Suppress
0
Tcm Name
甘遂
Tcm Name2
GAN SUI
Mol2 Path
/TCM_database/2007_3d_all/12144.mol2
Reference
4766
Num Hdonors
1
Tcm Name En
Kansui Euphorbia
Drug Likeness
0.243
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]2[C@]3(C[C@@]([C@@H]([C@@H]3[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@H](C1=O)O2)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C
Canonical Smiles
CC1C2C3(CC(C(C3C(C(=C)C(C(C(C(C(C1=O)O2)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C
Molecular Weight
746.280
Molecular Weight
730.8 g/mol
Molecule Formula
C37H46O16
Molecular Formula
C37H46O16
Molecular Formula
C37H46O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.231