ITCMDBv1
IngredientID 23043

Isoterchebin

C41H30O27

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23043
Core Entity Id
28801
Source Entity Count
1
Preferred Name
Isoterchebin
Name En
Pubchem Id
442685
Smiles Canonical
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
Molecular Formula
C41H30O27
Molecular Weight
954.6640
Inchikey
QFJVFTCFAZSXCY-KUZSCSPXSA-N
Inchi
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41-/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)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O
Cas Id
58690-20-3
Ob Score
3.0137
Mol Logp
-1.0819
Num H Donors
14
Num H Acceptors
27
Num Rotatable Bonds
6
Drug Likeness
0.0470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isoterchebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoterchebin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoterchebin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoterchebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoterchebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,8R,10S,11R,12S,13R,22R)-1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo(18.3.1.0,.0,.0,)tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,8R,10S,11R,12S,13R,22R)-1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0,.0,.0,]tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
58690-20-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
58690-20-3
Role
alias
Source
HERB_v2
Preferred
No
Name
C10232
Role
alias
Source
HERB_v2
Preferred
No
Name
C10232
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6065
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6065
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501099158
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501099158
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107017
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107017
Role
alias
Source
HERB_v2
Preferred
No
Name
Trapain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trapain
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,8R,10S,11R,12S,13R,22S)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,8R,10S,11R,12S,13R,22S)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,8R,10S,11R,12S,13R,22R)-1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo(18.3.1.0,.0,.0,)tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid(1S,8R,10S,11R,12S,13R,22R)-1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0,.0,.0,]tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid58690-20-3C10232CHEBI:6065DTXSID501099158Q27107017Trapain[(1S,8R,10S,11R,12S,13R,22S)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
58690-20-3
Herb
HBIN031292
Tcmid
11732
Tcmsp
MOL005555
Sym Map
SMIT00608
Tcm Id
3330
Pub Chem
442685471122
Tcmbank
TCMBANKIN001868
Etcm Ingredient
Isoterchebin
Itcmdb Generated
ITX-INGREDIENT-A5E06B394C6C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41-/m1/s1
Mol Wt
954.6640000000004
Cas Id
58690-20-3
Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
Mol Log P
-1.0819
Version
v1,v2
In Ch Ikey
QFJVFTCFAZSXCY-KUZSCSPXSA-N
Ob Score
3.0137206923.0137213.014
Suppress
0
Num Hdonors
14
Drug Likeness
0.047
Num Hacceptors
27
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)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O
Molecule Weight
954.7
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O
Herb Alias Names
Trapain58690-20-3[(1S,8R,10S,11R,12S,13R,22S)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate(1S,8R,10S,11R,12S,13R,22R)-1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo(18.3.1.0,.0,.0,)tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acid(1S,8R,10S,11R,12S,13R,22R)-1,18,19,23,23-Pentahydroxy-2,5,15-trioxo-10,11-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0,.0,.0,]tetracosa-3,16,18,20-tetraen-12-yl 3,4,5-trihydroxybenzoic acidC10232CHEBI:6065DTXSID501099158Q27107017
Molecular Weight
954.100
Molecular Weight
954.66
Molecule Formula
C41H30O27
Molecular Formula
C41H30O27
Molecular Formula
C41H30O27
Molecular Formula
C41H30O27
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.048