Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24826
- Core Entity Id
- 30790
- Source Entity Count
- 1
- Preferred Name
- Longikaurin b
- Name En
- Pubchem Id
- 102117145
- Smiles Canonical
- CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- JMCGQPHJXFUMBU-WYJBFGOZSA-N
- Inchi
- InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13?,14-,15+,17?,18-,19?,20?,21?,22-/m0/s1
- Isomeric Smiles
- CC(=O)OCC1(CCCC23[C@@H]1[C@@H]([C@@](C45[C@H]2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9480
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longikaurin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
longikaurin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NSC642099
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC642099
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NSC642099
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033505
Tcmid
12952
Tcm Id
20309229572900
Pub Chem
102117145369902
Tcmbank
TCMBANKIN032378
Etcm Ingredient
Longikaurin B
Itcmdb Generated
ITX-INGREDIENT-9FF815F6D597
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13?,14-,15+,17?,18-,19?,20?,21?,22-/m0/s1
Mol Wt
406.4750000000002
Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
Mol Log P
0.9479999999999997
In Ch Ikey
JMCGQPHJXFUMBU-WYJBFGOZSA-N
Num Hdonors
3
Drug Likeness
0.462
Num Hacceptors
7
Isomeric Smiles
CC(=O)OCC1(CCCC23[C@@H]1[C@@H]([C@@](C45[C@H]2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
Canonical Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
Herb Alias Names
NSC642099NSC-642099
Molecular Weight
406.200
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.387
Quantitative Estimate Of Drug Likeness（Qed）
0.462