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
- 20369
- Core Entity Id
- 25820
- Source Entity Count
- 1
- Preferred Name
- Glochidacuminoside b
- Name En
- Pubchem Id
- 21577090
- Smiles Canonical
- C1CC(=CCC1O)CC(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CC(=O)O)O)O)O
- Molecular Formula
- C22H28O10
- Molecular Weight
- 452.4560
- Inchikey
- DERMLURFUNHBPV-WUGZACPFSA-N
- Inchi
- InChI=1S/C22H28O10/c23-14-7-5-12(6-8-14)9-18(26)30-11-16-19(27)20(28)21(29)22(32-16)31-15-4-2-1-3-13(15)10-17(24)25/h1-5,14,16,19-23,27-29H,6-11H2,(H,24,25)/t14-,16-,19-,20+,21-,22-/m1/s1
- Isomeric Smiles
- C1CC(=CC[C@H]1O)CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CC(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0954
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glochidacuminoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glochidacuminoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glochidacuminoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027973
Npass
NPC311817
Tcmid
8559
Pub Chem
21577090
Tcmbank
TCMBANKIN049199
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O10/c23-14-7-5-12(6-8-14)9-18(26)30-11-16-19(27)20(28)21(29)22(32-16)31-15-4-2-1-3-13(15)10-17(24)25/h1-5,14,16,19-23,27-29H,6-11H2,(H,24,25)/t14-,16-,19-,20+,21-,22-/m1/s1
Mol Wt
452.4560000000002
Smiles
C1CC(=CCC1O)CC(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CC(=O)O)O)O)O
Mol Log P
-0.09539999999999998
In Ch Ikey
DERMLURFUNHBPV-WUGZACPFSA-N
Mol2 Path
/TCM_database/2007_3d_all/08560.mol2
Reference
4286
Num Hdonors
5
Drug Likeness
0.266
Num Hacceptors
9
Isomeric Smiles
C1CC(=CC[C@H]1O)CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CC(=O)O)O)O)O
Canonical Smiles
C1CC(=CCC1O)CC(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CC(=O)O)O)O)O
Molecular Weight
452.5 g/mol
Molecular Formula
C22H28O10
Molecular Formula
C22H28O10
Num Rotatable Bonds
8