Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24327
- Core Entity Id
- 30228
- Source Entity Count
- 1
- Preferred Name
- Ledecorine
- Name En
- Pubchem Id
- 23265121
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3
- Molecular Formula
- C19H19NO5
- Molecular Weight
- 341.3630
- Inchikey
- SAJKBPIJBOZIOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H19NO5/c1-20-5-4-11-7-16-17(24-9-23-16)8-13(11)14(20)6-12-2-3-15-19(18(12)21)25-10-22-15/h2-3,7-8,14,21H,4-6,9-10H2,1H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.6213
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ledecorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ledecorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ledecorine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032841
Tcmid
12597
Pub Chem
23265121
Tcmbank
TCMBANKIN039971
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H19NO5/c1-20-5-4-11-7-16-17(24-9-23-16)8-13(11)14(20)6-12-2-3-15-19(18(12)21)25-10-22-15/h2-3,7-8,14,21H,4-6,9-10H2,1H3
Mol Wt
341.3630000000001
Smiles
CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3
Mol Log P
2.621300000000002
In Ch Ikey
SAJKBPIJBOZIOA-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12602.mol2
Reference
660, 1521
Num Hdonors
1
Drug Likeness
0.906
Num Hacceptors
6
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)O)OCO3
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Num Rotatable Bonds
2