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
- 42492
- Core Entity Id
- 85503
- Source Entity Count
- 1
- Preferred Name
- cytochalasan-based alkaloid
- Name En
- Pubchem Id
- 11570022
- Smiles Canonical
- CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C/C[C@H](C)[C@@H]12
- Molecular Formula
- C32H36N2O5
- Molecular Weight
- 529.0000
- Inchikey
- MRENMDHAGXAXRK-QFHPAQOTSA-N
- Inchi
- InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 112.0000
- Molecular Volume
- 360.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
cytochalasan-based alkaloid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cytochalasan-based alkaloid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白茅根BAI MAO GEN7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008163
Etcm Ingredient
cytochalasan-based alkaloid
Itcmdb Generated
ITX-INGREDIENT-6017622A5DF7ITX-INGREDIENT-B3BB496108E8
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
c1([H])c([H])c(c(C([H])([H])[C@@]2([H])[C@@]3([H])[C@]4([C@@]([H])(\C([H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@]5([H])[C@](C([H])([H])C4=O)([H])C(=O)C(O[H])=C5C([H])([H])[H])[C@@]6([H])[C@](
C([H])([H])[H])(O6)[C@@]3([H])C([H])([H])[H])C(=O)N2[H])c([H])n7[H])c7c([H])c1[H]
37 Flag
37
C Count
32
N Count
2
O Count
5
P Count
0
S Count
0
Tcm Name
白茅根
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/cytochalasan-based alkaloid.mol2
Tcm Name En
BAI MAO GEN
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Num H Donors
3
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Num H Acceptors
5
Molecular Weight
528.260
Molecular Volume
360
Molecular Weight
529
Molecular Formula
C32H36N2O5
Molecular Formula
C32H36N2O5
Num Rotatable Bonds
2
Molecular Polar Surface Area
112
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.267