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
- 24324
- Core Entity Id
- 30225
- Source Entity Count
- 1
- Preferred Name
- Ledeboridine
- Name En
- Pubchem Id
- 23266059
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C13C(C4=C(C3O)C5=C(C=C4)OCO5)O)O)OC
- Molecular Formula
- C20H21NO6
- Molecular Weight
- 371.3890
- Inchikey
- QORTZZDWGWYNFK-AABGKKOBSA-N
- Inchi
- InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,18-19,22-24H,5-6,9H2,1-2H3/t18-,19+,20+/m1/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@@]13[C@@H](C4=C([C@@H]3O)C5=C(C=C4)OCO5)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5933
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ledeboridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ledeboridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ledeboridine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032837
Tcmid
12594
Pub Chem
23266059
Tcmbank
TCMBANKIN044975
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,18-19,22-24H,5-6,9H2,1-2H3/t18-,19+,20+/m1/s1
Mol Wt
371.3890000000001
Smiles
CN1CCC2=CC(=C(C=C2C13C(C4=C(C3O)C5=C(C=C4)OCO5)O)O)OC
Mol Log P
1.593299999999999
In Ch Ikey
QORTZZDWGWYNFK-AABGKKOBSA-N
Mol2 Path
/TCM_database/2007_3d_all/12599.mol2
Reference
660
Num Hdonors
3
Drug Likeness
0.701
Num Hacceptors
7
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@]13[C@@H](C4=C([C@@H]3O)C5=C(C=C4)OCO5)O)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C=C2C13C(C4=C(C3O)C5=C(C=C4)OCO5)O)O)OC
Molecular Formula
C20H21NO6
Molecular Formula
C20H21NO6
Num Rotatable Bonds
1