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
- 24522
- Core Entity Id
- 30446
- Source Entity Count
- 1
- Preferred Name
- Licoagroside c
- Name En
- Pubchem Id
- 101158846
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC3=O
- Molecular Formula
- C22H20O10
- Molecular Weight
- 444.3920
- Inchikey
- MCZJEXQGWXOYBF-DRASZATQSA-N
- Inchi
- InChI=1S/C22H20O10/c1-28-9-2-4-11-13(6-9)30-20-12-5-3-10(7-14(12)31-21(27)16(11)20)29-22-19(26)18(25)17(24)15(8-23)32-22/h2-7,15,17-19,22-26H,8H2,1H3/t15-,17-,18+,19-,22-/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC3=O
- Cas Id
- Ob Score
- Mol Logp
- 0.8797
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Licoagroside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Licoagroside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
licoagroside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033086
Tcmid
12753
Pub Chem
101158846
Tcmbank
TCMBANKIN044281
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O10/c1-28-9-2-4-11-13(6-9)30-20-12-5-3-10(7-14(12)31-21(27)16(11)20)29-22-19(26)18(25)17(24)15(8-23)32-22/h2-7,15,17-19,22-26H,8H2,1H3/t15-,17-,18+,19-,22-/m1/s1
Mol Wt
444.3920000000002
Smiles
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC3=O
Mol Log P
0.8797000000000008
In Ch Ikey
MCZJEXQGWXOYBF-DRASZATQSA-N
Mol2 Path
/TCM_database/2007_3d_all/12759.mol2
Reference
2431, 5200
Num Hdonors
4
Drug Likeness
0.334
Num Hacceptors
10
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC3=O
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC3=O
Molecular Weight
444.4 g/mol
Molecular Formula
C22H20O10
Molecular Formula
C22H20O10
Num Rotatable Bonds
4