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
- 31546
- Core Entity Id
- 38251
- Source Entity Count
- 1
- Preferred Name
- Rabdosianin b
- Name En
- Pubchem Id
- 14106502
- Smiles Canonical
- CC(=O)OC1CCC(C2C13COC(C2OC(=O)C)(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C
- Molecular Formula
- C28H38O10
- Molecular Weight
- 534.6020
- Inchikey
- MQGVIBPBVBZFIG-XFVWNACISA-N
- Inchi
- InChI=1S/C28H38O10/c1-13-18-10-19(35-14(2)29)21-26-12-34-28(33,27(21,11-18)23(13)37-16(4)31)24(38-17(5)32)22(26)25(6,7)9-8-20(26)36-15(3)30/h18-24,33H,1,8-12H2,2-7H3/t18-,19-,20+,21+,22-,23-,24+,26+,27+,28-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4506
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdosianin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdosianin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rabdosianin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041856
Tcmid
18473
Pub Chem
14106502
Tcmbank
TCMBANKIN044585
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O10/c1-13-18-10-19(35-14(2)29)21-26-12-34-28(33,27(21,11-18)23(13)37-16(4)31)24(38-17(5)32)22(26)25(6,7)9-8-20(26)36-15(3)30/h18-24,33H,1,8-12H2,2-7H3/t18-,19-,20+,21+,22-,23-,24+,26+,27+,28-/m1/s1
Mol Wt
534.6020000000003
Smiles
CC(=O)OC1CCC(C2C13COC(C2OC(=O)C)(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C
Mol Log P
2.4506
In Ch Ikey
MQGVIBPBVBZFIG-XFVWNACISA-N
Mol2 Path
/TCM_database/2007_3d_all/18488.mol2
Reference
660, 4067
Num Hdonors
1
Drug Likeness
0.326
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2OC(=O)C)(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C
Molecular Weight
534.6 g/mol
Molecular Formula
C28H38O10
Molecular Formula
C28H38O10
Num Rotatable Bonds
4