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
- 9431
- Core Entity Id
- 13652
- Source Entity Count
- 1
- Preferred Name
- (?)-acetoxycollinin
- Name En
- Pubchem Id
- 5320123
- Smiles Canonical
- CC(=CC(CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)OC(=O)C)C
- Molecular Formula
- C22H26O6
- Molecular Weight
- 386.4440
- Inchikey
- CSEHFWRYAPKMKF-XNTDXEJSSA-N
- Inchi
- InChI=1S/C22H26O6/c1-14(2)12-18(27-16(4)23)13-15(3)10-11-26-19-8-6-17-7-9-20(24)28-21(17)22(19)25-5/h6-10,12,18H,11,13H2,1-5H3/b15-10+
- Isomeric Smiles
- CC(=CC(C/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4147
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Acetoxycollinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-acetoxycollinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-acetoxycollinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-acetoxycollinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
全缘叶花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN YUAN YE HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Integrifolious Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Acetoxycollinin全缘叶花椒QUAN YUAN YE HUA JIAOIntegrifolious Pricklyash*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014433HBIN014434
Npass
NPC278345
Tcmid
147
Tcm Id
1576516219
Pub Chem
5320123
Tcmbank
TCMBANKIN020706TCMBANKIN034771TCMBANKIN043532
Etcm Ingredient
(-)-Acetoxycollinin
Itcmdb Generated
ITX-INGREDIENT-3BD3E6ED6D5EITX-INGREDIENT-F890A452C43B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O6/c1-14(2)12-18(27-16(4)23)13-15(3)10-11-26-19-8-6-17-7-9-20(24)28-21(17)22(19)25-5/h6-10,12,18H,11,13H2,1-5H3/b15-10+
Mol Wt
386.4440000000002
Smiles
CC(=CC(CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)OC(=O)C)C
Mol Log P
4.414700000000004
In Ch Ikey
CSEHFWRYAPKMKF-XNTDXEJSSA-N
Tcm Name
全缘叶花椒
Tcm Name2
QUAN YUAN YE HUA JIAO
Mol2 Path
/TCM_database/2007_3d_all/00147.mol2
Reference
1521, 2176
Num Hdonors
0
Tcm Name En
Integrifolious Pricklyash*
Drug Likeness
0.38
Num Hacceptors
6
Isomeric Smiles
CC(=CC(C/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)OC(=O)C)C
Canonical Smiles
CC(=CC(CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)OC(=O)C)C
Molecular Weight
386.170
Molecular Weight
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.380