ITCMDBv1
IngredientID 32195

Rugosin d

C82H58O52

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32195
Core Entity Id
38974
Source Entity Count
1
Preferred Name
Rugosin d
Name En
Pubchem Id
16129626
Smiles Canonical
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Molecular Formula
C82H58O52
Molecular Weight
1875.3140
Inchikey
LELFYNPFJFAEND-YLVKXZTISA-N
Inchi
InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Cas Id
100897-76-5
Ob Score
7.3270
Mol Logp
3.7331
Num H Donors
29
Num H Acceptors
52
Num Rotatable Bonds
14
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Rugosin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rugosin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rugosin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rugosin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rugosin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
84754-11-0
Role
alias
Source
TCMBank
Preferred
No
Name
C10240
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10240
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8911
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8911
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454004
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454004
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108182
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108182
Role
alias
Source
HERB_v2
Preferred
No
Name
[hexahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxy-2-[pentahydroxy-dioxo-tris[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, cyclic 4-2':6-2-((1S)-4-(6-(((4,6-O-(((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
rugosin d
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

84754-11-0C10240CHEBI:8911CHEMBL454004Q27108182[hexahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxy-2-[pentahydroxy-dioxo-tris[(3,4,5-trihydroxybenzoyl)oxy][?]yl]oxy-benzoatebeta-D-Glucopyranose, cyclic 4-2':6-2-((1S)-4-(6-(((4,6-O-(((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)carbonyl)-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), stereoisomer

Cross References

Trusted external identifiers retained for this final record.

Cas
100897-76-5
Herb
HBIN042625
Npass
NPC158214
Tcmid
19042
Tcmsp
MOL010741
Sym Map
SMIT11739SMIT17516
Pub Chem
16129626
Tcmbank
TCMBANKIN015085
Etcm Ingredient
Rugosin D
Itcmdb Generated
ITX-INGREDIENT-E53744F13DB4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
Mol Wt
1875.314000000001
Cas Id
100897-76-5
Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Mol Log P
3.733099999999998
Version
v1,v2
In Ch Ikey
LELFYNPFJFAEND-YLVKXZTISA-N
Ob Score
7.3269967697.3269977.327
Suppress
1
Num Hdonors
29
Drug Likeness
0.042
Num Hacceptors
52
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Molecule Weight
1875.39
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Herb Alias Names
CHEBI:8911CHEMBL454004C10240Q27108182
Molecular Weight
1874.190
Molecular Weight
1875.31
Molecular Formula
C82H58O52
Molecular Formula
C82H58O52
Molecular Formula
C82H58O52
Num Rotatable Bonds
14
Link Ingredient Id
11739.0
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.042