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
- 23834
- Core Entity Id
- 29676
- Source Entity Count
- 1
- Preferred Name
- Koelpinin a
- Name En
- Pubchem Id
- 101021047
- Smiles Canonical
- CC(C)C1CCC2=C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C
- Molecular Formula
- C29H46O2
- Molecular Weight
- 426.6850
- Inchikey
- RCQKIAQMJAWKQW-FWJXMJEGSA-N
- Inchi
- InChI=1S/C29H46O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,21-24,30-31H,8-9,11-16H2,1-7H3/t18-,21+,22-,23+,24-,27-,28+,29+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.6697
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Koelpinin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Koelpinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Koelpinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蝎尾菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE WEI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Linear Koelpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蝎尾菊XIE WEI JULinear Koelpinia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032223
Tcmid
12239
Pub Chem
101021047
Tcmbank
TCMBANKIN044365
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,21-24,30-31H,8-9,11-16H2,1-7H3/t18-,21+,22-,23+,24-,27-,28+,29+/m0/s1
Mol Wt
426.6850000000002
Mol Log P
6.669700000000009
In Ch Ikey
RCQKIAQMJAWKQW-FWJXMJEGSA-N
Tcm Name
蝎尾菊
Tcm Name2
XIE WEI JU
Mol2 Path
/TCM_database/2007_3d_all/12243.mol2
Reference
3912
Num Hdonors
2
Tcm Name En
Linear Koelpinia
Drug Likeness
0.491
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)C)O)C
Canonical Smiles
CC(C)C1CCC2=C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C
Molecular Weight
426.7 g/mol
Molecular Formula
C29H46O2
Num Rotatable Bonds
1