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
- 31180
- Core Entity Id
- 37843
- Source Entity Count
- 1
- Preferred Name
- Pyrolaside a
- Name En
- Pubchem Id
- 11238460
- Smiles Canonical
- CC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C26H34O14
- Molecular Weight
- 570.5440
- Inchikey
- LDPBYJGDALCXJX-UCSFQTCVSA-N
- Inchi
- InChI=1S/C26H34O14/c1-9-3-11(37-25-23(35)21(33)19(31)15(7-27)39-25)5-13(17(9)29)14-6-12(4-10(2)18(14)30)38-26-24(36)22(34)20(32)16(8-28)40-26/h3-6,15-16,19-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,25-,26-/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)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2610
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrolaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyrolaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pyrolaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyrolaside a
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
868632-29-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
868632-29-5
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 Pyrola868632-29-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041404
Npass
NPC127881
Tcmid
18254
Pub Chem
11238460
Tcmbank
TCMBANKIN043180
Etcm Ingredient
Pyrolaside A
Itcmdb Generated
ITX-INGREDIENT-71D8D55E3B8D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O14/c1-9-3-11(37-25-23(35)21(33)19(31)15(7-27)39-25)5-13(17(9)29)14-6-12(4-10(2)18(14)30)38-26-24(36)22(34)20(32)16(8-28)40-26/h3-6,15-16,19-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
Mol Wt
570.5440000000004
Mol Log P
-2.260959999999999
In Ch Ikey
LDPBYJGDALCXJX-UCSFQTCVSA-N
Tcm Name
圆叶鹿蹄草
Tcm Name2
YUAN YE LU TI CAO
Mol2 Path
/TCM_database/2007_3d_all/18268.mol2
Reference
4498
Num Hdonors
10
Tcm Name En
European Pyrola
Drug Likeness
0.169
Num Hacceptors
14
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)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
868632-29-5
Molecular Weight
570.190
Molecular Weight
570.5 g/mol
Molecular Formula
C26H34O14
Molecular Formula
C26H34O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.169