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
- 30640
- Core Entity Id
- 37238
- Source Entity Count
- 1
- Preferred Name
- Procumbine
- Name En
- Pubchem Id
- 21598929
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C13C(=O)C4=C(C5=C(C=C4)OCO5)C(=O)O3)O)OC
- Molecular Formula
- C20H17NO7
- Molecular Weight
- 383.3560
- Inchikey
- KGKOOVYBLRJXFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17NO7/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(24)28-20/h3-4,7-8,22H,5-6,9H2,1-2H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C13C(=O)C4=C(C5=C(C=C4)OCO5)C(=O)O3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8235
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Procumbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Procumbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procumbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Procumbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
平展角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING ZHAN JIAO HUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Procumbent Hypecoum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL3227802
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3227802
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
平展角茴香PING ZHAN JIAO HUI XIANGProcumbent Hypecoum*SCHEMBL3227802
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040752
Tcmid
17859
Pub Chem
21598929
Tcmbank
TCMBANKIN039154
Etcm Ingredient
Procumbine
Itcmdb Generated
ITX-INGREDIENT-B8339ACEEC03
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H17NO7/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(24)28-20/h3-4,7-8,22H,5-6,9H2,1-2H3
Mol Wt
383.3560000000002
Mol Log P
1.8235
In Ch Ikey
KGKOOVYBLRJXFR-UHFFFAOYSA-N
Tcm Name
平展角茴香
Tcm Name2
PING ZHAN JIAO HUI XIANG
Mol2 Path
/TCM_database/2007_3d_all/17873.mol2
Reference
3320, 3321
Num Hdonors
1
Tcm Name En
Procumbent Hypecoum*
Drug Likeness
0.746
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C13C(=O)C4=C(C5=C(C=C4)OCO5)C(=O)O3)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C=C2C13C(=O)C4=C(C5=C(C=C4)OCO5)C(=O)O3)O)OC
Herb Alias Names
SCHEMBL3227802
Molecular Weight
383.100
Molecular Formula
C20H17NO7
Molecular Formula
C20H17NO7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.783
Quantitative Estimate Of Drug Likeness（Qed）
0.746