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
- 27665
- Core Entity Id
- 33933
- Source Entity Count
- 1
- Preferred Name
- Nirurin
- Name En
- Pubchem Id
- 125896
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O
- Molecular Formula
- C32H40O15
- Molecular Weight
- 664.6570
- Inchikey
- POYMCXRWXZAMNO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0491
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nirurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nirurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nirurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nirurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4H-1-Benzopyran-4-one, 5-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,4'-Tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-5-O-rutinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,4'-Tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-5-O-rutinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
96253-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
96253-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187119
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187119
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70914600
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70914600
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14947799
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14947799
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4H-1-Benzopyran-4-one, 5-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (S)-5,6,7,4'-Tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-5-O-rutinoside6,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one96253-68-8CHEBI:187119DTXSID70914600SCHEMBL14947799
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037017
Npass
NPC238453
Tcmid
15616
Pub Chem
12589642608097
Tcmbank
TCMBANKIN038775
Etcm Ingredient
Nirurin
Itcmdb Generated
ITX-INGREDIENT-F7AF71900EEA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3
Mol Wt
664.6570000000008
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O
Mol Log P
0.04909999999999937
In Ch Ikey
POYMCXRWXZAMNO-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15625.mol2
Reference
2678
Num Hdonors
9
Drug Likeness
0.134
Num Hacceptors
15
Isomeric Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O
Herb Alias Names
96253-68-86,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one5,6,7,4'-Tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-5-O-rutinosideSCHEMBL14947799DTXSID70914600CHEBI:1871194H-1-Benzopyran-4-one, 5-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (S)-6,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
Molecular Weight
666.250
Molecular Weight
664.6 g/mol
Molecular Formula
C32H42O15
Molecular Formula
C32H40O15
Molecular Formula
C32H40O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.162