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
- 12115
- Core Entity Id
- 16636
- Source Entity Count
- 1
- Preferred Name
- Beesioside o
- Name En
- Pubchem Id
- 146000859
- Smiles Canonical
- CC(=O)OC1C2C(C3(C1(C4CCC5C(C(CCC56C4(C6)CC3)OC7C(C(C(CO7)O)O)O)(C)C)C)C)C8(CCC(O2)(O8)C(C)(C)O)C
- Molecular Formula
- C37H58O10
- Molecular Weight
- 662.8610
- Inchikey
- WNDAONQOFISAOL-JDBZRGMSSA-N
- Inchi
- InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21+,22+,23+,24+,25-,26-,27?,28+,29+,32-,33+,34-,35-,36+,37+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2C([C@@]3([C@@]1([C@@H]4CC[C@@H]5[C@@]6([C@]4(C6)CC3)CC[C@@H](C5(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)[C@@]8(CC[C@](O2)(O8)C(C)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8363
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beesioside o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铁破锣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE PO LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marshmarigold-leaved Beesia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(1-hydroxy-1-methyl-ethyl)-pentamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1-hydroxy-1-methyl-ethyl)-pentamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁破锣TIE PO LUOMarshmarigold-leaved Beesia[(1-hydroxy-1-methyl-ethyl)-pentamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017691
Npass
NPC107144
Tcmid
2208
Pub Chem
146000859
Tcmbank
TCMBANKIN039860
Etcm Ingredient
Beesioside O
Itcmdb Generated
ITX-INGREDIENT-E4FC9B3F538D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21+,22+,23+,24+,25-,26-,27?,28+,29+,32-,33+,34-,35-,36+,37+/m1/s1
Mol Wt
662.861
Mol Log P
3.836300000000003
In Ch Ikey
WNDAONQOFISAOL-JDBZRGMSSA-N
Tcm Name
铁破锣
Tcm Name2
TIE PO LUO
Mol2 Path
/TCM_database/2007_3d_all/02208.mol2
Reference
2242
Num Hdonors
4
Tcm Name En
Marshmarigold-leaved Beesia
Drug Likeness
0.259
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2C([C@@]3([C@@]1([C@@H]4CC[C@@H]5[C@@]6([C@]4(C6)CC3)CC[C@@H](C5(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)[C@@]8(CC[C@](O2)(O8)C(C)(C)O)C
Canonical Smiles
CC(=O)OC1C2C(C3(C1(C4CCC5C(C(CCC56C4(C6)CC3)OC7C(C(C(CO7)O)O)O)(C)C)C)C)C8(CCC(O2)(O8)C(C)(C)O)C
Herb Alias Names
[(1-hydroxy-1-methyl-ethyl)-pentamethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl] acetate
Molecular Weight
662.400
Molecular Formula
C37H58O10
Molecular Formula
C37H58O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.259