Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24012
- Core Entity Id
- 29874
- Source Entity Count
- 1
- Preferred Name
- Kuwanon h
- Name En
- Pubchem Id
- 118701591
- Smiles Canonical
- CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
- Molecular Formula
- C45H44O11
- Molecular Weight
- 760.8360
- Inchikey
- DKBPTKFKCCNXNH-IEVFXKOJSA-N
- Inchi
- InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1
- Isomeric Smiles
- CC1=C[C@@H]([C@H](C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
- Cas Id
- 76472-87-2
- Ob Score
- 3.0137
- Mol Logp
- 8.8387
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albanin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albanin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuwanon H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kuwanon H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kuwanon H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kuwanon h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuwanon h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kuwanone H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kuwanone H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kuwanone h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuwanone h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
albanin g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
76472-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
76472-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-((1R,2S,3S)-2-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-((1R,2S,3S)-2-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(1S,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1S,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192103
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6147
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6147
Role
alias
Source
HERB_v2
Preferred
No
Name
DKBPTKFKCCNXNH-IEVFXKOJSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DKBPTKFKCCNXNH-IEVFXKOJSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuwanon H
Role
alias
Source
itcmdb_public
Preferred
No
Name
KuwanonH
Role
alias
Source
HERB_v2
Preferred
No
Name
Kuwanone H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kuwanone H
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC356889
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC356889
Role
alias
Source
HERB_v2
Preferred
No
Name
kumanon H
Role
alias
Source
HERB_v2
Preferred
No
Name
kumanon H
Role
alias
Source
itcmdb_public
Preferred
No
Name
moracenin a
Role
alias
Source
HERB_v2
Preferred
No
Name
moracenin a
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Albanin gKuwanone H76472-87-28-((1R,2S,3S)-2-(2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl)-2',4'-dihydroxy-5-methyl-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one8-[(1S,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-oneCHEBI:192103CHEBI:6147DKBPTKFKCCNXNH-IEVFXKOJSA-NKuwanonHNSC356889kumanon Hmoracenin a
Cross References
Trusted external identifiers retained for this final record.
Cas
76472-87-2
Herb
HBIN015059HBIN032427HBIN032430
Npass
NPC235785NPC69200
Tcmid
1238230344
Tcmsp
MOL003853
Sym Map
SMIT05864SMIT16230SMIT19072
Tcm Id
7055
Pub Chem
11870159112216931812773957528166853847316138419
Tcmbank
TCMBANKIN004815TCMBANKIN028921TCMBANKIN049923TCMBANKIN059892
Etcm Ingredient
Kuwanon H
Itcmdb Generated
ITX-INGREDIENT-41F9197D0353ITX-INGREDIENT-A003228874CEITX-INGREDIENT-B8DE215C4119ITX-INGREDIENT-F79F04242729
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31?,32-,38-/m0/s1
Mol Wt
760.8360000000004
Cas Id
76472-87-2
Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)Oc1([C@@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@@]([H])(c3c([H])c([H])c(O[H])c([H])c3O[H])[C@@]2(C(=O)c4c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c([H])c4[H])[H])c(OC(c5
c([H])c([H])c(O[H])c([H])c5O[H])=C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C6=O)c6c(O[H])c([H])c1O[H]
Mol Log P
8.838699999999996
Version
v1,v2
In Ch Ikey
DKBPTKFKCCNXNH-IEVFXKOJSA-NDKBPTKFKCCNXNH-QXGWMLRCSA-N
Ob Score
3.0136859963.0136863.014
Suppress
01
Tcm Name
桑叶
Tcm Name2
SANG YE
Mol2 Path
/TCM_database/2003_3d_all/4781.mol2/TCM_database/2007_3d_all/12386.mol2
Reference
658658, 3034
Num Hdonors
8
Tcm Name En
White MulberryWhite Mulberry Leaf
Drug Likeness
0.053
Num Hacceptors
11
Isomeric Smiles
CC1=C[C@@H]([C@H](C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)OCC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
Molecule Weight
760.89
Canonical Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
Herb Alias Names
NSC356889NSC-356889CHEBI:192103DKBPTKFKCCNXNH-IEVFXKOJSA-N8-[(1S,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Molecular Weight
760.290
Molecular Weight
760.82760.82 g/mol
Molecule Formula
C45H44O11
Molecular Formula
C45H44O11
Molecular Formula
C45H44O11
Molecular Formula
C45H44O11
Num Rotatable Bonds
9
Link Ingredient Id
5864.0
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.053