Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50684
- Core Entity Id
- 93695
- Source Entity Count
- 1
- Preferred Name
- 2'-O-beta-D-glucopyranosyl momordin IIc
- Name En
- Pubchem Id
- 162849635
- Smiles Canonical
- CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1
- Molecular Formula
- C53H84O23
- Molecular Weight
- 1089.0000
- Inchikey
- GTMFXAIMOULWTC-SAQCJFJKSA-N
- Inchi
- InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-44-36(63)33(60)31(58)25(19-54)70-44)39(38(65)40(74-46)42(66)67)73-43-35(62)30(57)24(56)21-69-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+,46-,50+,51-,52-,53+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 371.0000
- Molecular Volume
- 725.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-O-beta-D-glucopyranosyl momordin IIc
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-O-beta-D-glucopyranosyl momordin IIc
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
TCMBANKIN035551
Etcm Ingredient
2'-O-beta-D-glucopyranosyl momordin IIc
Itcmdb Generated
ITX-INGREDIENT-5EEC8A4435CDITX-INGREDIENT-EA57800858B0
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
Smiles
[C@]1([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])C([H])([H])O[H])O3)[C@]([H])(O[C@]4([H])C(C([H])([H])[H])(C([H])([H])[
H])[C@]5([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])C6([H])[H])[C@@]6(C(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]7([H]
)O[H])[C@]([H])(O[H])[C@@]7([H])O[H])=O)C([H])([H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])C4([H])[H])O[C@]([H])(C(O[H])=O)[C@@]2([H])O[H])[C@]([H])(O[H
])[C@@]1([H])O[H]
37 Flag
37
C Count
53
N Count
0
O Count
23
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/2'-O-beta-D-glucopyranosyl momordin IIc.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
13
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Num H Acceptors
23
Molecular Weight
1088.540
Molecular Volume
725
Molecular Weight
1089
Molecular Formula
C53H84O23
Molecular Formula
C53H84O23
Num Rotatable Bonds
12
Molecular Polar Surface Area
371
Fda Maximum Daily Dose (Fdamdd)
0.052
Quantitative Estimate Of Drug Likeness（Qed）
0.065