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
- 12113
- Core Entity Id
- 16631
- Source Entity Count
- 1
- Preferred Name
- Beesioside m
- Name En
- Pubchem Id
- 11966777
- Smiles Canonical
- CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C7(CCC(O7)C(C)(C)O)C)O
- Molecular Formula
- C36H58O11
- Molecular Weight
- 666.8490
- Inchikey
- KLGUMHWPOIANFG-AFJRBRIOSA-N
- Inchi
- InChI=1S/C36H58O11/c1-30(2)19-8-9-20-34(7)27(46-29(41)42)25(40)26(33(6)12-10-22(47-33)31(3,4)43)32(34,5)14-15-36(20)17-35(19,36)13-11-21(30)45-28-24(39)23(38)18(37)16-44-28/h18-28,37-40,43H,8-17H2,1-7H3,(H,41,42)/t18-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28+,32-,33?,34-,35-,36+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1([C@@H]([C@@H]([C@@H]2C6(CC[C@@H](O6)C(C)(C)O)C)O)OC(=O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6022
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beesioside m
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[hydroxy-[(5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-tetramethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] hydrogen carbonate
Role
alias
Source
HERB_v2
Preferred
No
Name
[hydroxy-[(5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-tetramethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] hydrogen carbonate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[hydroxy-[(5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-tetramethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] hydrogen carbonate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017689
Npass
NPC150368
Tcmid
2206
Pub Chem
11966777145999095
Tcmbank
TCMBANKIN049295
Etcm Ingredient
Beesioside M
Itcmdb Generated
ITX-INGREDIENT-FA4B527EDDAD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O11/c1-30(2)19-8-9-20-34(7)27(46-29(41)42)25(40)26(33(6)12-10-22(47-33)31(3,4)43)32(34,5)14-15-36(20)17-35(19,36)13-11-21(30)45-28-24(39)23(38)18(37)16-44-28/h18-28,37-40,43H,8-17H2,1-7H3,(H,41,42)/t18-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28+,32-,33?,34-,35-,36+/m1/s1
Mol Wt
666.8490000000005
Smiles
CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C7(CCC(O7)C(C)(C)O)C)O
Mol Log P
3.602200000000004
In Ch Ikey
KLGUMHWPOIANFG-AFJRBRIOSA-N
Mol2 Path
/TCM_database/2007_3d_all/02206.mol2
Reference
4605
Num Hdonors
6
Drug Likeness
0.187
Num Hacceptors
10
Isomeric Smiles
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1([C@@H]([C@@H]([C@@H]2C6(CC[C@@H](O6)C(C)(C)O)C)O)OC(=O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
Canonical Smiles
CC1(C2CCC3C4(C(C(C(C4(CCC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)C)C7(CCC(O7)C(C)(C)O)C)O)OC(=O)O)C)C
Herb Alias Names
[hydroxy-[(5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-tetramethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] hydrogen carbonate
Molecular Weight
664.420
Molecular Weight
664.9 g/mol
Molecular Formula
C37H60O10
Molecular Formula
C37H60O10
Molecular Formula
C36H58O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.218