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
- 12104
- Core Entity Id
- 16621
- Source Entity Count
- 1
- Preferred Name
- Beesioside f
- Name En
- Pubchem Id
- 21629523
- Smiles Canonical
- CC(=O)OC1CC2(C3CCC4C(C(CCC45C3(C5)CC(C2(C1C6(CCC(O6)C(C)(C)O)C)C)O)OC7C(C(C(CO7)O)O)O)(C)C)C
- Molecular Formula
- C37H60O10
- Molecular Weight
- 664.8770
- Inchikey
- NECJXTJQUCDULP-IHWNBUOKSA-N
- Inchi
- InChI=1S/C37H60O10/c1-19(38)45-21-15-33(6)23-10-9-22-31(2,3)25(46-30-28(42)27(41)20(39)17-44-30)12-14-36(22)18-37(23,36)16-24(40)35(33,8)29(21)34(7)13-11-26(47-34)32(4,5)43/h20-30,39-43H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29-,30+,33+,34+,35-,36-,37+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]2([C@H]1[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)CC[C@@H](C4(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4707
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beesioside f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017680
Tcmid
2197
Pub Chem
21629523
Tcmbank
TCMBANKIN049486
Etcm Ingredient
Beesioside F
Itcmdb Generated
ITX-INGREDIENT-1CC7B62C9FB6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H60O10/c1-19(38)45-21-15-33(6)23-10-9-22-31(2,3)25(46-30-28(42)27(41)20(39)17-44-30)12-14-36(22)18-37(23,36)16-24(40)35(33,8)29(21)34(7)13-11-26(47-34)32(4,5)43/h20-30,39-43H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29-,30+,33+,34+,35-,36-,37+/m1/s1
Mol Wt
664.8770000000005
Smiles
CC(=O)OC1CC2(C3CCC4C(C(CCC45C3(C5)CC(C2(C1C6(CCC(O6)C(C)(C)O)C)C)O)OC7C(C(C(CO7)O)O)O)(C)C)C
Mol Log P
3.470700000000003
In Ch Ikey
NECJXTJQUCDULP-IHWNBUOKSA-N
Mol2 Path
/TCM_database/2007_3d_all/02197.mol2
Reference
3099
Num Hdonors
5
Drug Likeness
0.218
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@H]1C[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]([C@@]2([C@H]1[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)CC[C@@H](C4(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C
Canonical Smiles
CC(=O)OC1CC2(C3CCC4C(C(CCC45C3(C5)CC(C2(C1C6(CCC(O6)C(C)(C)O)C)C)O)OC7C(C(C(CO7)O)O)O)(C)C)C
Molecular Weight
662.440
Molecular Formula
C38H62O9
Molecular Formula
C37H60O10
Molecular Formula
C37H60O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.206