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
- 24503
- Core Entity Id
- 30425
- Source Entity Count
- 1
- Preferred Name
- Liangshanin e
- Name En
- Pubchem Id
- 101604996
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)OC)C
- Molecular Formula
- C23H35NO3
- Molecular Weight
- 373.5370
- Inchikey
- GWHUWINTBDUKLB-FPFLWLRSSA-N
- Inchi
- InChI=1S/C23H35NO3/c1-5-24-11-21(3)7-6-18(27-4)23-16(21)8-14(19(23)24)22-10-13(12(2)20(22)26)15(25)9-17(22)23/h13-20,25-26H,2,5-11H2,1,3-4H3/t13-,14+,15-,16-,17-,18+,19-,20-,21+,22+,23+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@H]([C@H](C5)C(=C)[C@H]6O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4459
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liangshanin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liangshanin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
liangshanin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033062
Tcmid
12737
Pub Chem
101604996
Tcmbank
TCMBANKIN050130
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H35NO3/c1-5-24-11-21(3)7-6-18(27-4)23-16(21)8-14(19(23)24)22-10-13(12(2)20(22)26)15(25)9-17(22)23/h13-20,25-26H,2,5-11H2,1,3-4H3/t13-,14+,15-,16-,17-,18+,19-,20-,21+,22+,23+/m1/s1
Mol Wt
373.5370000000001
Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)OC)C
Mol Log P
2.4459
In Ch Ikey
GWHUWINTBDUKLB-FPFLWLRSSA-N
Mol2 Path
/TCM_database/2007_3d_all/12743.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.73
Num Hacceptors
4
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@H]([C@H](C5)C(=C)[C@H]6O)O)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)OC)C
Molecular Weight
373.5 g/mol
Molecular Formula
C23H35NO3
Molecular Formula
C23H35NO3
Num Rotatable Bonds
2