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
- 24831
- Core Entity Id
- 30795
- Source Entity Count
- 1
- Preferred Name
- Longikaurin g
- Name En
- Pubchem Id
- 73345999
- Smiles Canonical
- CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- AOUAZUQTHDBROH-KJKVQUAFSA-N
- Inchi
- InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,16-,18+,19-,20+/m0/s1
- Isomeric Smiles
- CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C
- Cas Id
- Ob Score
- 28.6589
- Mol Logp
- 0.3756
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longikaurin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longikaurin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长管香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longtube Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2407386
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2407386
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长管香茶菜CHANG GUAN XIANG CHA CAILongtube RabdosiaCHEMBL2407386
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033510
Npass
NPC118721
Tcmid
12957
Pub Chem
73345999
Tcmbank
TCMBANKIN017122TCMBANKIN059672
Etcm Ingredient
Longikaurin G
Itcmdb Generated
ITX-INGREDIENT-3B003564A0CBITX-INGREDIENT-CA69E9BB011C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,16-,18+,19-,20+/m0/s1
Mol Wt
364.4380000000001
Smiles
CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C
Mol Log P
0.3756
In Ch Ikey
AOUAZUQTHDBROH-KJKVQUAFSA-N
Ob Score
28.658932
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12963.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C
Canonical Smiles
CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C
Herb Alias Names
CHEMBL2407386
Molecular Weight
364.190
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.272
Quantitative Estimate Of Drug Likeness（Qed）
0.463