Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49638
- Core Entity Id
- 92649
- Source Entity Count
- 1
- Preferred Name
- G13
- Name En
- Pubchem Id
- 163077447
- Smiles Canonical
- CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc4ccccc34)[C@@]12C)C(C)(C)C
- Molecular Formula
- C28H38N4O3
- Molecular Weight
- 507.0000
- Inchikey
- VBQJWOFQCTULPN-CFZPAZQDSA-N
- Inchi
- InChI=1S/C30H42N4O3/c1-19(31-7)25(35)33-24(28(2,3)4)27(37)34-18-17-29(5)16-15-23(30(29,34)6)32-26(36)22-14-10-12-20-11-8-9-13-21(20)22/h8-14,19,23-24,31H,15-18H2,1-7H3,(H,32,36)(H,33,35)/t19-,23-,24+,29+,30+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 91.0000
- Molecular Volume
- 366.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
G13
Role
preferred
Source
TCMBank
Preferred
Yes
Name
G13
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
女贞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ligustrum lucidum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
女贞子Ligustrum lucidum13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032218
Etcm Ingredient
G13
Itcmdb Generated
ITX-INGREDIENT-1065501AA7E6ITX-INGREDIENT-987882C40E14
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
c1([H])c([H])c(c([H])c([H])c([H])c2[H])c2c(C(=O)N([H])[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])N4C(=O)[C@@]([H])(N([H])C([C@@]([H])(N([H])C([H])([H])[H])C([H])([H])[
H])=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]34C([H])([H])[H])c1[H]
37 Flag
37
C Count
30
N Count
4
O Count
3
P Count
0
S Count
0
Tcm Name
女贞子
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/G13.mol2
Tcm Name En
Ligustrum lucidum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
3
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Num H Acceptors
4
Molecular Weight
478.290
Molecular Volume
366
Molecular Weight
507
Molecular Formula
C28H38N4O3
Molecular Formula
C30H42N4O3
Num Rotatable Bonds
7
Molecular Polar Surface Area
91
Fda Maximum Daily Dose (Fdamdd)
0.625
Quantitative Estimate Of Drug Likeness（Qed）
0.595