ITCMDBv1
IngredientID 25532

Mallotusinin

C41H26O25

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Relationship Network

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25532
Core Entity Id
31575
Source Entity Count
1
Preferred Name
Mallotusinin
Name En
Pubchem Id
514180
Smiles Canonical
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Molecular Formula
C41H26O25
Molecular Weight
918.6340
Inchikey
SHIKPQXKXYEXCO-RWKQGRNFSA-N
Inchi
InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2/t19-,31-,34+,35-,41+/m1/s1
Isomeric Smiles
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
2.4681
Num H Donors
13
Num H Acceptors
25
Num Rotatable Bonds
2
Drug Likeness
0.0670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mallotusinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mallotusinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mallotusinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
InChI=1/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3248542
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3248542
Role
alias
Source
HERB_v2
Preferred
No
Name
SHIKPQXKXYEXCO-RWKQGRNFSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SHIKPQXKXYEXCO-RWKQGRNFSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
[decahydroxy(tetraoxo)[?]yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[decahydroxy(tetraoxo)[?]yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
mauotusinin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

InChI=1/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-5SCHEMBL3248542SHIKPQXKXYEXCO-RWKQGRNFSA-[decahydroxy(tetraoxo)[?]yl] 3,4,5-trihydroxybenzoatemauotusinin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034328HBIN034564
Npass
NPC86136
Tcmid
1360539016
Pub Chem
514180
Tcmbank
TCMBANKIN058569

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2/t19-,31-,34+,35-,41+/m1/s1
Mol Wt
918.6340000000007
Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Mol Log P
2.468100000000007
In Ch Ikey
SHIKPQXKXYEXCO-RWKQGRNFSA-N
Num Hdonors
13
Drug Likeness
0.067
Num Hacceptors
25
Isomeric Smiles
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Canonical Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Herb Alias Names
SCHEMBL3248542SHIKPQXKXYEXCO-RWKQGRNFSA-[decahydroxy(tetraoxo)[?]yl] 3,4,5-trihydroxybenzoateInChI=1/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-5
Molecular Weight
918.6 g/mol
Molecular Formula
C41H26O25
Molecular Formula
C41H26O25
Num Rotatable Bonds
2