ITCMDBv1
IngredientID 25531

Mallotusinic acid

C48H32O32

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Relationship Network

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Herb: 4Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25531
Core Entity Id
31574
Source Entity Count
1
Preferred Name
Mallotusinic acid
Name En
Pubchem Id
16131237
Smiles Canonical
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
Molecular Formula
C48H32O32
Molecular Weight
1120.7520
Inchikey
MWPRJJBXNINUTQ-UHFFFAOYSA-N
Inchi
InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)
Isomeric Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
Cas Id
66421-47-4
Ob Score
20.2918
Mol Logp
-0.1998
Num H Donors
17
Num H Acceptors
31
Num Rotatable Bonds
5
Drug Likeness
0.0470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mallotusinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mallotusinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mallotusinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mallotusinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mallotusinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[[1,14,15,18,19,20,34,35,39,39-Decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[1,14,15,18,19,20,34,35,39,39-Decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
66421-47-4
Role
alias
Source
HERB_v2
Preferred
No
Name
66421-47-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201030301
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201030301
Role
alias
Source
HERB_v2
Preferred
No
Name
Q15426206
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q15426206
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3-2:6-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, cyclic 3-2:6-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
mallotusinicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[[1,14,15,18,19,20,34,35,39,39-Decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acid66421-47-4DTXSID201030301Q15426206beta-D-Glucopyranose, cyclic 3-2:6-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomermallotusinicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
66421-47-4
Herb
HBIN034327
Npass
NPC3474
Tcmid
1343131480
Tcmsp
MOL005070
Sym Map
SMIT06884
Pub Chem
1613123716201525
Tcmbank
TCMBANKIN029966
Etcm Ingredient
mallotusinic acid
Itcmdb Generated
ITX-INGREDIENT-D6028BFD0AAE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)
Mol Wt
1120.752000000001
Cas Id
66421-47-4
Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
Mol Log P
-0.1997999999999989
Version
v1,v2
In Ch Ikey
MWPRJJBXNINUTQ-UHFFFAOYSA-N
Ob Score
20.29177320.2917732220.292
Suppress
0
Num Hdonors
17
Drug Likeness
0.047
Num Hacceptors
31
Isomeric Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
Molecule Weight
1120.79
Canonical Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O
Herb Alias Names
66421-47-42-[[1,14,15,18,19,20,34,35,39,39-Decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-13-yl]oxy]-3,4,5-trihydroxybenzoic acidDTXSID201030301Q15426206beta-D-Glucopyranose, cyclic 3-2:6-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) cyclic 2-7:4-5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Molecular Weight
1120.090
Molecular Weight
1120.75
Molecular Formula
C48H32O32
Molecular Formula
C48H32O32
Molecular Formula
C48H32O32
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.047