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
- 31181
- Core Entity Id
- 37844
- Source Entity Count
- 1
- Preferred Name
- Pyrolaside b
- Name En
- Pubchem Id
- 11182040
- Smiles Canonical
- CC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C)OC4=C(C(=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C39H50O21
- Molecular Weight
- 854.8080
- Inchikey
- RASVJEQOJWZGLV-BFXGSULESA-N
- Inchi
- InChI=1S/C39H50O21/c1-13-4-16(54-37-33(51)30(48)27(45)22(10-40)58-37)7-19(25(13)43)20-8-17(55-38-34(52)31(49)28(46)23(11-41)59-38)6-15(3)36(20)57-21-9-18(5-14(2)26(21)44)56-39-35(53)32(50)29(47)24(12-42)60-39/h4-9,22-24,27-35,37-53H,10-12H2,1-3H3/t22-,23-,24-,27-,28-,29-,30+,31+,32+,33-,34-,35-,37-,38-,39-/m1/s1
- Isomeric Smiles
- CC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC4=C(C(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.9815
- Num H Donors
- 14
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrolaside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pyrolaside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyrolaside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyrolaside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
圆叶鹿蹄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Pyrola
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
868632-32-0
Role
alias
Source
HERB_v2
Preferred
No
Name
868632-32-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66798
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66798
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135430
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135430
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
圆叶鹿蹄草YUAN YE LU TI CAOEuropean Pyrola(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol868632-32-0CHEBI:66798Q27135430
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041405
Npass
NPC201580
Tcmid
18255
Pub Chem
11182040
Tcmbank
TCMBANKIN050316
Etcm Ingredient
Pyrolaside B
Itcmdb Generated
ITX-INGREDIENT-FD892CC700DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H50O21/c1-13-4-16(54-37-33(51)30(48)27(45)22(10-40)58-37)7-19(25(13)43)20-8-17(55-38-34(52)31(49)28(46)23(11-41)59-38)6-15(3)36(20)57-21-9-18(5-14(2)26(21)44)56-39-35(53)32(50)29(47)24(12-42)60-39/h4-9,22-24,27-35,37-53H,10-12H2,1-3H3/t22-,23-,24-,27-,28-,29-,30+,31+,32+,33-,34-,35-,37-,38-,39-/m1/s1
Mol Wt
854.8080000000008
Mol Log P
-2.981539999999994
In Ch Ikey
RASVJEQOJWZGLV-BFXGSULESA-N
Tcm Name
圆叶鹿蹄草
Tcm Name2
YUAN YE LU TI CAO
Mol2 Path
/TCM_database/2007_3d_all/18269.mol2
Reference
4498
Num Hdonors
14
Tcm Name En
European Pyrola
Drug Likeness
0.086
Num Hacceptors
21
Isomeric Smiles
CC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC4=C(C(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C)OC4=C(C(=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
868632-32-0(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(4-hydroxy-3-(2-(2-hydroxy-3-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenoxy)-3-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:66798Q27135430
Molecular Weight
854.280
Molecular Weight
854.8 g/mol
Molecular Formula
C39H50O21
Molecular Formula
C39H50O21
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.241
Quantitative Estimate Of Drug Likeness（Qed）
0.086