ITCMDBv1
IngredientID 25521

Mallorepanin

C34H26O22

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25521
Core Entity Id
31561
Source Entity Count
1
Preferred Name
Mallorepanin
Name En
Pubchem Id
11479809
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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
Molecular Formula
C34H26O22
Molecular Weight
786.5600
Inchikey
QLLMARJXKLXEEY-LXPSXXTQSA-N
Inchi
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.3339
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
4
Drug Likeness
0.0570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mallorepanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mallorepanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mallorepanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-21-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
131402-70-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
131402-70-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(((1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-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-7-yl)oxy)-3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(((1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-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-7-yl)oxy)-3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2289445
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2289445
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-21-yl) 3,4,5-trihydroxybenzoate131402-70-52-(((1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-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-7-yl)oxy)-3,4,5-trihydroxybenzoateCHEMBL2289445[(1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034316
Npass
NPC80956
Tcmid
13421
Pub Chem
11479809
Tcmbank
TCMBANKIN037467

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,27-,29+,34+/m1/s1
Mol Wt
786.5600000000007
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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
Mol Log P
0.3339000000000017
In Ch Ikey
QLLMARJXKLXEEY-LXPSXXTQSA-N
Mol2 Path
/TCM_database/2007_3d_all/13428.mol2
Reference
5250
Num Hdonors
13
Drug Likeness
0.057
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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O
Herb Alias Names
((1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-21-yl) 3,4,5-trihydroxybenzoate[(1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate2-(((1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-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-7-yl)oxy)-3,4,5-trihydroxybenzoate2-{[(1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-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-7-yl]oxy}-3,4,5-trihydroxybenzoateCHEMBL2289445131402-70-5
Molecular Weight
786.6 g/mol
Molecular Formula
C34H26O22
Molecular Formula
C34H26O22
Num Rotatable Bonds
4