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
- 12885
- Core Entity Id
- 17492
- Source Entity Count
- 1
- Preferred Name
- Boehmerin
- Name En
- Pubchem Id
- 123131991
- Smiles Canonical
- CC(=O)OC1C(OC(C1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
- Molecular Formula
- C22H20O12
- Molecular Weight
- 476.3900
- Inchikey
- RCFWRYSPIYCQHE-OPMXSGTGSA-N
- Inchi
- InChI=1S/C22H20O12/c1-8(24)31-20-15(7-23)33-22(18(20)30)34-21-17(29)16-13(28)5-10(25)6-14(16)32-19(21)9-2-3-11(26)12(27)4-9/h2-6,15,18,20,22-23,25-28,30H,7H2,1H3/t15-,18+,20-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.6710
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Boehmerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Boehmerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Boehmerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
赤麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tricuspidate Falsenettle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((3-O-acetyl-alpha-L-arabinofuranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((3-O-acetyl-alpha-L-arabinofuranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
54716-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
54716-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-(3''-0-acetyl)alpha-L-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-(3''-0-acetyl)alpha-L-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
赤麻CHI MATricuspidate Falsenettle4H-1-Benzopyran-4-one, 3-((3-O-acetyl-alpha-L-arabinofuranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-54716-89-1Quercetin 3-(3''-0-acetyl)alpha-L-arabinofuranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018702
Tcmid
2530
Tcm Id
24513
Pub Chem
123131991
Tcmbank
TCMBANKIN046990
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O12/c1-8(24)31-20-15(7-23)33-22(18(20)30)34-21-17(29)16-13(28)5-10(25)6-14(16)32-19(21)9-2-3-11(26)12(27)4-9/h2-6,15,18,20,22-23,25-28,30H,7H2,1H3/t15-,18+,20-,22-/m0/s1
Mol Wt
476.3900000000002
Mol Log P
0.6709999999999998
In Ch Ikey
RCFWRYSPIYCQHE-OPMXSGTGSA-N
Tcm Name
赤麻
Tcm Name2
CHI MA
Mol2 Path
/TCM_database/2007_3d_all/02530.mol2
Reference
660
Num Hdonors
6
Tcm Name En
Tricuspidate Falsenettle
Drug Likeness
0.223
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
Canonical Smiles
CC(=O)OC1C(OC(C1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
Herb Alias Names
Quercetin 3-(3''-0-acetyl)alpha-L-arabinofuranoside4H-1-Benzopyran-4-one, 3-((3-O-acetyl-alpha-L-arabinofuranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-54716-89-1
Molecular Weight
476.4 g/mol
Molecular Formula
C22H20O12
Num Rotatable Bonds
5