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
- 24917
- Core Entity Id
- 30891
- Source Entity Count
- 1
- Preferred Name
- Ls-1(furanoditerpenelactone)
- Name En
- Pubchem Id
- 10090175
- Smiles Canonical
- CC12CCCC3(C1C(CC(C3(CCC4=COC=C4)O)(CO)O)OC2=O)C
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- VZRWIDGDKDCZIY-FHZWTMRJSA-N
- Inchi
- InChI=1S/C20H28O6/c1-17-6-3-7-18(2)15(17)14(26-16(17)22)10-19(23,12-21)20(18,24)8-4-13-5-9-25-11-13/h5,9,11,14-15,21,23-24H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(CO)O)OC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8085
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
LS-1(furanoditerpenelactone)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ls-1(furanoditerpenelactone)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ls-1(furanoditerpenelactone)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ls-1(furanoditerpenelactone)
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033606
Tcmid
13008
Pub Chem
10090175
Tcmbank
TCMBANKIN044200
Etcm Ingredient
LS-1(furanoditerpenelactone)
Itcmdb Generated
ITX-INGREDIENT-59E9DEBDAD5F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-17-6-3-7-18(2)15(17)14(26-16(17)22)10-19(23,12-21)20(18,24)8-4-13-5-9-25-11-13/h5,9,11,14-15,21,23-24H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
Mol Wt
364.4380000000001
Smiles
CC12CCCC3(C1C(CC(C3(CCC4=COC=C4)O)(CO)O)OC2=O)C
Mol Log P
1.8085
In Ch Ikey
VZRWIDGDKDCZIY-FHZWTMRJSA-N
Mol2 Path
/TCM_database/2007_3d_all/13014.mol2
Reference
328
Num Hdonors
3
Drug Likeness
0.705
Num Hacceptors
6
Isomeric Smiles
C[C@]12CCC[C@]3([C@H]1[C@@H](C[C@]([C@@]3(CCC4=COC=C4)O)(CO)O)OC2=O)C
Canonical Smiles
CC12CCCC3(C1C(CC(C3(CCC4=COC=C4)O)(CO)O)OC2=O)C
Molecular Weight
364.190
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.705