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
- 48893
- Core Entity Id
- 91904
- Source Entity Count
- 1
- Preferred Name
- momordin Ic methylester
- Name En
- Pubchem Id
- 162892522
- Smiles Canonical
- COC(=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
- C42H66O13
- Molecular Weight
- 779.0000
- Inchikey
- YLACYPLYIMKUHI-PMAGZTBDSA-N
- Inchi
- InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,34+,35-,39+,40-,41-,42+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0000
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 202.0000
- Molecular Volume
- 550.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
momordin Ic methylester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
momordin Ic methylester
Role
preferred
Source
ETCM_v2
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
TCMBANKIN029863
Etcm Ingredient
momordin Ic methylester
Itcmdb Generated
ITX-INGREDIENT-06D2EEB1AF17ITX-INGREDIENT-45269EF49430
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])[H])=O)[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
42
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 methylester.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
778.450
Molecular Volume
550
Molecular Weight
779
Molecular Formula
C42H66O13
Molecular Formula
C42H66O13
Num Rotatable Bonds
7
Molecular Polar Surface Area
202
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.130