Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33597
- Core Entity Id
- 40537
- Source Entity Count
- 1
- Preferred Name
- Sophorabioside
- Name En
- Pubchem Id
- 11968944
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
- Molecular Formula
- C27H30O14
- Molecular Weight
- 578.5230
- Inchikey
- SNJVNAXLTOIYQN-XQCQZFFBSA-N
- Inchi
- InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- 5.7890
- Mol Logp
- -1.0983
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sophorabioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sophorabioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sophorabioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophorabioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sophorabioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2945-88-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2945-88-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-BENZOPYRAN-4-ONE, 3-(4-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)PHENYL)-5,7-DIHYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)phenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5099K4JI8K
Role
alias
Source
itcmdb_public
Preferred
No
Name
5099K4JI8K
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5087989
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5087989
Role
alias
Source
HERB_v2
Preferred
No
Name
Sophorabioside [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophorabioside [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5099K4JI8K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5099K4JI8K
Role
alias
Source
itcmdb_public
Preferred
No
Name
槐角;槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUAI JIAO;HUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pagodatree Fruit;Japanese Pagodatree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2945-88-23-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one4H-1-BENZOPYRAN-4-ONE, 3-(4-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)PHENYL)-5,7-DIHYDROXY-4H-1-Benzopyran-4-one, 3-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)phenyl)-5,7-dihydroxy-5099K4JI8KSCHEMBL5087989Sophorabioside [MI]UNII-5099K4JI8K槐角;槐HUAI JIAO;HUAIJapanese Pagodatree Fruit;Japanese Pagodatree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044348
Npass
NPC244486
Tcmid
20064
Tcmsp
MOL005946
Sym Map
SMIT07631
Tcm Id
23934897
Pub Chem
11968944
Tcmbank
TCMBANKIN011262TCMBANKIN054503
Etcm Ingredient
Sophorabioside
Itcmdb Generated
ITX-INGREDIENT-6F40DD405DA1ITX-INGREDIENT-3DE2CA612298
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Mol Wt
578.5230000000005
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
Mol Log P
-1.0983
Version
v1,v2
In Ch Ikey
SNJVNAXLTOIYQN-XQCQZFFBSA-N
Ob Score
5.7895.7890995.789099313
Suppress
0
Tcm Name
槐角;槐
Tcm Name2
HUAI JIAO;HUAI
Mol2 Path
/TCM_database/2003_3d_all/7811.mol2
Reference
6, 3080
Num Hdonors
8
Tcm Name En
Japanese Pagodatree Fruit;Japanese Pagodatree
Drug Likeness
0.174
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
Molecule Weight
578.57
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
Herb Alias Names
2945-88-2Sophorabioside [MI]UNII-5099K4JI8K5099K4JI8K3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 3-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)phenyl)-5,7-dihydroxy-4H-1-BENZOPYRAN-4-ONE, 3-(4-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)PHENYL)-5,7-DIHYDROXY-3-(4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxyphenyl)-5,7-dihydroxychromen-4-oneSCHEMBL5087989
Molecular Weight
578.160
Molecular Weight
578.5 g/mol
Molecular Formula
C27H30O14
Molecular Formula
C27H30O14
Molecular Formula
C27H30O14
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.174