Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44436
- Core Entity Id
- 87447
- Source Entity Count
- 1
- Preferred Name
- heterophyllin J
- Name En
- Pubchem Id
- 162885596
- Smiles Canonical
- CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
- Molecular Formula
- C24H33N5O6
- Molecular Weight
- 488.0000
- Inchikey
- KOAOTGWPRULPKG-IVGZAAIESA-N
- Inchi
- InChI=1S/C24H33N5O6/c1-13(2)20-24(35)27-17(11-15-6-8-16(30)9-7-15)22(33)26-14(3)21(32)25-12-19(31)29-10-4-5-18(29)23(34)28-20/h6-9,13-14,17-18,20,30H,4-5,10-12H2,1-3H3,(H,25,32)(H,26,33)(H,27,35)(H,28,34)/t14-,17+,18+,20-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 157.0000
- Molecular Volume
- 321.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
heterophyllin J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heterophyllin J
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015022
Etcm Ingredient
heterophyllin J
Itcmdb Generated
ITX-INGREDIENT-0B28A16DCA6EITX-INGREDIENT-D33CFBA01597
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
Smiles
c1([H])c([H])c(C([H])([H])[C@@]2([H])N([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C3([H])[H])N3C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])
[H])N([H])C2=O)c([H])c([H])c1O[H]
37 Flag
37
C Count
24
N Count
5
O Count
6
P Count
0
S Count
0
Tcm Name
太子蔘
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/heterophyllin J.mol2
Tcm Name En
Pseudostellaria heterophylla
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
5
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Num H Acceptors
6
Molecular Weight
487.240
Molecular Volume
321
Molecular Weight
488
Molecular Formula
C24H33N5O6
Molecular Formula
C24H33N5O6
Num Rotatable Bonds
3
Molecular Polar Surface Area
157
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.375