ITCMDBv1
IngredientID 25522

Mallotinic acid

C34H26O23

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25522
Core Entity Id
31562
Source Entity Count
1
Preferred Name
Mallotinic acid
Name En
Pubchem Id
10056140
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)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
Molecular Formula
C34H26O23
Molecular Weight
802.5590
Inchikey
AJIFASHLGBHDDS-GEFDNOIESA-N
Inchi
InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](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)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
Cas Id
66369-82-2
Ob Score
3.0137
Mol Logp
0.6052
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
5
Drug Likeness
0.0750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mallotinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mallotinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mallotinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mallotinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mallotinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mallotinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(((1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-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-6-yl)oxy)-3,4,5-trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(((1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo(17.3.1.0,.0,)tricosa-4,6,8,10,12,14-hexaen-6-yl)oxy)-3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(((1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo(17.3.1.0,.0,)tricosa-4,6,8,10,12,14-hexaen-6-yl)oxy)-3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[(1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-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-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
66369-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
66369-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250994
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250994
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81154
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81154
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448796
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448796
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5381585
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5381585
Role
alias
Source
HERB_v2
Preferred
No
Name
mallotinicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(((1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-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-6-yl)oxy)-3,4,5-trihydroxybenzoic acid2-(((1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo(17.3.1.0,.0,)tricosa-4,6,8,10,12,14-hexaen-6-yl)oxy)-3,4,5-trihydroxybenzoate2-[[(1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-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-6-yl]oxy]-3,4,5-trihydroxybenzoic acid66369-82-2BDBM50250994CHEBI:81154CHEMBL448796SCHEMBL5381585mallotinicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
66369-82-2
Herb
HBIN034317
Npass
NPC111490
Tcmid
13422
Tcmsp
MOL005069
Sym Map
SMIT06883
Pub Chem
10056140
Tcmbank
TCMBANKIN049029
Etcm Ingredient
mallotinic acid
Itcmdb Generated
ITX-INGREDIENT-5132C6F38148

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1
Mol Wt
802.5590000000008
Cas Id
66369-82-2
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)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
Mol Log P
0.605200000000002
Version
v1,v2
In Ch Ikey
AJIFASHLGBHDDS-GEFDNOIESA-N
Ob Score
3.0137206923.0137213.014
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/13429.mol2
Reference
5250
Num Hdonors
14
Drug Likeness
0.075
Num Hacceptors
22
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](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)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
Molecule Weight
802.59
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)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
Herb Alias Names
CHEMBL448796CHEBI:811542-[[(1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-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-6-yl]oxy]-3,4,5-trihydroxybenzoic acid2-(((1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-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-6-yl)oxy)-3,4,5-trihydroxybenzoic acid2-(((1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo(17.3.1.0,.0,)tricosa-4,6,8,10,12,14-hexaen-6-yl)oxy)-3,4,5-trihydroxybenzoate2-{[(1S,19S,21S,22R,23S)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate66369-82-2SCHEMBL5381585BDBM50250994
Molecular Weight
802.090
Molecular Weight
802.56
Molecular Formula
C34H26O23
Molecular Formula
C34H26O23
Molecular Formula
C34H26O23
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.057