Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46728
- Core Entity Id
- 89739
- Source Entity Count
- 1
- Preferred Name
- momordin Ic ethylester
- Name En
- Pubchem Id
- 162972544
- Smiles Canonical
- CCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Molecular Formula
- C43H68O13
- Molecular Weight
- 793.0000
- Inchikey
- BYDJXNMGHFIIQV-FTTLJUPVSA-N
- Inchi
- InChI=1S/C43H68O13/c1-9-52-34(49)33-30(47)32(55-35-29(46)28(45)24(44)21-53-35)31(48)36(56-33)54-27-13-14-40(6)25(39(27,4)5)12-15-42(8)26(40)11-10-22-23-20-38(2,3)16-18-43(23,37(50)51)19-17-41(22,42)7/h10,23-33,35-36,44-48H,9,11-21H2,1-8H3,(H,50,51)/t23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33+,35+,36-,40+,41-,42-,43+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 202.0000
- Molecular Volume
- 558.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
momordin Ic ethylester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
momordin Ic ethylester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地肤子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Kochia scoparia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地肤子Kochia scoparia4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022782
Etcm Ingredient
momordin Ic ethylester
Itcmdb Generated
ITX-INGREDIENT-B5A76A97C48CITX-INGREDIENT-EC66EF079C16
Attributes
Merged source attributes and domain-specific metadata.
Alog P
4
Smiles
[C@]1([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])
([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5(C(O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])O[C@]([H])(C(
OC([H])([H])C([H])([H])[H])=O)[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
43
N Count
0
O Count
13
P Count
0
S Count
0
Tcm Name
地肤子
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/地肤子/structure/momordin Ic ethylester.mol2
Tcm Name En
Kochia scoparia
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Num H Donors
6
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Num H Acceptors
13
Molecular Weight
792.470
Molecular Volume
558
Molecular Weight
793
Molecular Formula
C43H68O13
Molecular Formula
C43H68O13
Num Rotatable Bonds
8
Molecular Polar Surface Area
202
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.122