Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1883
- Core Entity Id
- 5280
- Source Entity Count
- 1
- Preferred Name
- 2-geranylemodin
- Name En
- Pubchem Id
- 129716111
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)C(=O)C=C(C)CCC=C(C)C)O
- Molecular Formula
- C25H24O6
- Molecular Weight
- 420.4610
- Inchikey
- APRYNFBPJVXDLB-UKTHLTGXSA-N
- Inchi
- InChI=1S/C25H24O6/c1-12(2)6-5-7-13(3)9-18(27)22-19(28)11-16-21(25(22)31)24(30)20-15(23(16)29)8-14(4)10-17(20)26/h6,8-11,26,28,31H,5,7H2,1-4H3/b13-9+
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)C(=O)/C=C(\C)/CCC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7626
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Geranylemodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-geranylemodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-geranylemodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
乔木状黄牛木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO MU ZHUANG HUANG NIU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Genonggang
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
97399-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
97399-77-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乔木状黄牛木QIAO MU ZHUANG HUANG NIU MUGenonggang97399-77-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005649
Tcmid
8314
Pub Chem
129716111
Tcmbank
TCMBANKIN037879
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H24O6/c1-12(2)6-5-7-13(3)9-18(27)22-19(28)11-16-21(25(22)31)24(30)20-15(23(16)29)8-14(4)10-17(20)26/h6,8-11,26,28,31H,5,7H2,1-4H3/b13-9+
Mol Wt
420.4610000000002
Mol Log P
4.762620000000004
In Ch Ikey
APRYNFBPJVXDLB-UKTHLTGXSA-N
Tcm Name
乔木状黄牛木
Tcm Name2
QIAO MU ZHUANG HUANG NIU MU
Mol2 Path
/TCM_database/2007_3d_all/08315.mol2
Reference
5061
Num Hdonors
3
Tcm Name En
Genonggang
Drug Likeness
0.312
Num Hacceptors
6
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)C(=O)/C=C(\C)/CCC=C(C)C)O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)C(=O)C=C(C)CCC=C(C)C)O
Herb Alias Names
97399-77-4
Molecular Weight
420.5 g/mol
Molecular Formula
C25H24O6
Num Rotatable Bonds
5