Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39060
- Core Entity Id
- 70245
- Source Entity Count
- 1
- Preferred Name
- 17-hydroxyhomodaphniphyllicacid
- Name En
- Pubchem Id
- 11152646
- Smiles Canonical
- CC(C)C1CCC2(C3CCC45C(C2(C1N4C3)CCC(=O)O)CCC5O)C
- Molecular Formula
- C22H35NO3
- Molecular Weight
- 361.5260
- Inchikey
- SVKSWJRYSQWJNQ-SMNZKWCGSA-N
- Inchi
- InChI=1S/C22H35NO3/c1-13(2)15-7-9-20(3)14-6-11-22-16(4-5-17(22)24)21(20,10-8-18(25)26)19(15)23(22)12-14/h13-17,19,24H,4-12H2,1-3H3,(H,25,26)/t14-,15-,16+,17-,19+,20+,21?,22?/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@]2([C@@H]3CCC45[C@H](C2([C@H]1N4C3)CCC(=O)O)CC[C@H]5O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5274
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-Hydroxyhomodaphniphyllic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-Hydroxyhomodaphniphyllic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-hydroxyhomodaphniphyllicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17-hydroxyhomodaphniphyllicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛耳枫子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU ER FENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Calyx-shaped Daphniphyllum Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17-Hydroxyhomodaphniphyllic acid牛耳枫子NIU ER FENG ZICalyx-shaped Daphniphyllum Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002057
Tcmid
10165
Pub Chem
11152646
Tcmbank
TCMBANKIN010368TCMBANKIN010960
Etcm Ingredient
17-Hydroxyhomodaphniphyllic acid
Itcmdb Generated
ITX-INGREDIENT-34D6B1B0D920ITX-INGREDIENT-D500F9FD89E2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H35NO3/c1-13(2)15-7-9-20(3)14-6-11-22-16(4-5-17(22)24)21(20,10-8-18(25)26)19(15)23(22)12-14/h13-17,19,24H,4-12H2,1-3H3,(H,25,26)/t14-,15-,16+,17-,19+,20+,21?,22?/m1/s1
Mol Wt
361.5260000000001
Smiles
CC(C)C1CCC2(C3CCC45C(C2(C1N4C3)CCC(=O)O)CCC5O)C
Mol Log P
3.527400000000002
In Ch Ikey
SVKSWJRYSQWJNQ-SMNZKWCGSA-N
Tcm Name
牛耳枫子
Tcm Name2
NIU ER FENG ZI
Mol2 Path
/TCM_database/2007_3d_all/10166.mol2
Reference
4754
Num Hdonors
2
Tcm Name En
Calyx-shaped Daphniphyllum Fruit
Drug Likeness
0.804
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@H]1CC[C@]2([C@@H]3CCC45[C@H](C2([C@H]1N4C3)CCC(=O)O)CC[C@H]5O)C
Canonical Smiles
CC(C)C1CCC2(C3CCC45C(C2(C1N4C3)CCC(=O)O)CCC5O)C
Molecular Weight
361.260
Molecular Weight
361.5 g/mol
Molecular Formula
C22H35NO3
Molecular Formula
C22H35NO3
Molecular Formula
C22H35NO3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.804