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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31734
- Core Entity Id
- 38461
- Source Entity Count
- 1
- Preferred Name
- Repandusinic acid a
- Name En
- Pubchem Id
- 14483070
- Smiles Canonical
- C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
- Molecular Formula
- C41H30O28
- Molecular Weight
- 970.6630
- Inchikey
- WUTXIOAKRFKQHK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34,41-46,49-56H,7H2,(H,47,48)(H,57,58)
- Isomeric Smiles
- C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
- Cas Id
- 125516-10-1
- Ob Score
- 3.0137
- Mol Logp
- -0.2104
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Repandusinic Acid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Repandusinic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Repandusinic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Repandusinic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Repandusinic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
125516-10-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
125516-10-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1-carboxy-3-((6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl)oxy)-3-oxoprop-1-en-2-yl)-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(Z)-1-[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxycarbonyl-3-hydroxy-3-oxo-prop-1-enyl]-5,6,7-trihydroxy-1-methylene-isochromane-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-[1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen 2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen 2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, cyclic-3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen-2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate)-1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
repandusinic acid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
125516-10-14-(1-carboxy-3-((6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl)oxy)-3-oxoprop-1-en-2-yl)-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid4-[(Z)-1-[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxycarbonyl-3-hydroxy-3-oxo-prop-1-enyl]-5,6,7-trihydroxy-1-methylene-isochromane-3-carboxylic acid4-[1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acidbeta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen 2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate) 1-(3,4,5-trihydroxybenzoate), stereoisomerbeta-D-Glucopyranose, cyclic-3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen-2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate)-1-(3,4,5-trihydroxybenzoate)
Cross References
Trusted external identifiers retained for this final record.
Cas
125516-10-1
Herb
HBIN042084
Tcmid
1860931903
Tcmsp
MOL000559
Sym Map
SMIT03125SMIT19462
Pub Chem
14483070147900152771943
Tcmbank
TCMBANKIN011592
Etcm Ingredient
Repandusinic acid A
Itcmdb Generated
ITX-INGREDIENT-80788B8CF725
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34,41-46,49-56H,7H2,(H,47,48)(H,57,58)
Mol Wt
970.6630000000008
Cas Id
125516-10-1
Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
Mol Log P
-0.2104000000000008
Version
v1,v2
In Ch Ikey
WUTXIOAKRFKQHK-UHFFFAOYSA-N
Ob Score
3.0137206923.0137213.014
Suppress
1
Num Hdonors
15
Drug Likeness
0.049
Num Hacceptors
26
Isomeric Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
Molecule Weight
970.7
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
Herb Alias Names
125516-10-14-[1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acidbeta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen 2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate) 1-(3,4,5-trihydroxybenzoate), stereoisomer4-(1-carboxy-3-((6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl)oxy)-3-oxoprop-1-en-2-yl)-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Molecular Weight
970.090
Molecular Weight
970.66
Molecular Formula
C41H30O28
Molecular Formula
C41H30O28
Molecular Formula
C41H30O28
Num Rotatable Bonds
7
Link Ingredient Id
3125.0
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.057