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
- 20232
- Core Entity Id
- 25669
- Source Entity Count
- 1
- Preferred Name
- Glabcensin e
- Name En
- Pubchem Id
- 10648835
- Smiles Canonical
- CC(=O)OC1C2C(C(C(CC2(C3C(CC4CC3(C1OC(=O)C)C(=O)C4=C)O)C)O)OC(=O)C)(C)C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- OTGJHZVYFNKBOP-IUAOKVTQSA-N
- Inchi
- InChI=1S/C26H36O9/c1-11-15-8-16(30)19-25(7)10-17(31)22(34-13(3)28)24(5,6)20(25)18(33-12(2)27)23(35-14(4)29)26(19,9-15)21(11)32/h15-20,22-23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,22+,23+,25+,26+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]2[C@@](C[C@@H]([C@@H](C2(C)C)OC(=O)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)C(=O)C4=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7208
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabcensin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabcensin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glabcensin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027821
Tcmid
8465
Pub Chem
10648835
Tcmbank
TCMBANKIN037202
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-11-15-8-16(30)19-25(7)10-17(31)22(34-13(3)28)24(5,6)20(25)18(33-12(2)27)23(35-14(4)29)26(19,9-15)21(11)32/h15-20,22-23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,22+,23+,25+,26+/m1/s1
Mol Wt
492.5650000000003
Smiles
CC(=O)OC1C2C(C(C(CC2(C3C(CC4CC3(C1OC(=O)C)C(=O)C4=C)O)C)O)OC(=O)C)(C)C
Mol Log P
1.7208
In Ch Ikey
OTGJHZVYFNKBOP-IUAOKVTQSA-N
Mol2 Path
/TCM_database/2007_3d_all/08466.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.343
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]2[C@@](C[C@@H]([C@@H](C2(C)C)OC(=O)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1OC(=O)C)C(=O)C4=C)O)C
Canonical Smiles
CC(=O)OC1C2C(C(C(CC2(C3C(CC4CC3(C1OC(=O)C)C(=O)C4=C)O)C)O)OC(=O)C)(C)C
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
3