ITCMDBv1
IngredientID 13896

Catalposide

C22H26O12

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Relationship Network

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Herb: 12Ingredient: 1Target: 6Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13896
Core Entity Id
18614
Source Entity Count
1
Preferred Name
Catalposide
Name En
Pubchem Id
118701743
Smiles Canonical
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula
C22H26O12
Molecular Weight
482.4380
Inchikey
UXSACQOOWZMGSE-LDTJZQDHSA-N
Inchi
InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
13.5223
Mol Logp
-2.0200
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.1930
Polar Surface Area
188.0000
Molecular Volume
Alogp

Names

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

Name
Catalposide_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Catalposide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Catalposide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catalposide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catalposide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catalposide_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catalposide_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catalposide_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
catalposide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
catalposide_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(HYDROXYBENZOYL)CATALPOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1a(S)alpha,1bbeta,2beta,5abeta,6beta,6aalpha-Hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
6736-85-2
Role
alias
Source
TCMBank
Preferred
No
Name
6736-85-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6736-85-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7KD7K3964H
Role
alias
Source
HERB_v2
Preferred
No
Name
7KD7K3964H
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09775
Role
alias
Source
TCMBank
Preferred
No
Name
CATALPOL 6-P-HYDROXYBENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CATALPOL 6-P-HYDROXYBENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
CATALPOSIDE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CATALPOSIDE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3465
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2332354
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2332354
Role
alias
Source
HERB_v2
Preferred
No
Name
Catalposide
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 229-789-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 229-789-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 229-789-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxybenzoyl catalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxybenzoyl catalpol
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7KD7K3964H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7KD7K3964H
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Catalposide_Qt(HYDROXYBENZOYL)CATALPOL1a(S)alpha,1bbeta,2beta,5abeta,6beta,6aalpha-Hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl beta-D-glucopyranoside6736-85-27KD7K3964HC09775CATALPOL 6-P-HYDROXYBENZOATECATALPOSIDE [MI]CHEBI:3465CHEMBL2332354EINECS 229-789-1Hydroxybenzoyl catalpolUNII-7KD7K3964Hbeta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-

Cross References

Trusted external identifiers retained for this final record.

Cas
6736-85-2
Herb
HBIN019911HBIN019912
Tcmid
3307
Tcmsp
MOL006676MOL006677
Sym Map
SMIT01329SMIT08249SMIT08250
Tcm Id
5851
Pub Chem
11870174311870545312931714213770584123249453297355930399956891
Tcmbank
TCMBANKIN018017TCMBANKIN028592
Etcm Ingredient
Catalposide
Itcmdb Generated
ITX-INGREDIENT-4BD42F193E83

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
Mol Wt
482.4380000000001
Smiles
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-2.019999999999999
Version
v1,v2
In Ch Ikey
UXSACQOOWZMGSE-RWORTQBESA-N
Ob Score
13.5222823514.24414.2442635314.244264
Suppress
01
Num Hdonors
6
Drug Likeness
0.193
Num Hacceptors
12
Isomeric Smiles
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Molecule Weight
320.32482.48
Canonical Smiles
C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
6736-85-2Hydroxybenzoyl catalpolEINECS 229-789-1UNII-7KD7K3964H7KD7K3964HCATALPOSIDE [MI](HYDROXYBENZOYL)CATALPOLCHEMBL2332354CATALPOL 6-P-HYDROXYBENZOATE
Molecular Weight
482.140
Molecular Weight
482.4 g/mol482.43
Molecule Formula
C22H26O12
Molecular Formula
C22H26O12
Molecular Formula
C22H26O12
Molecular Formula
C22H26O12
Num Rotatable Bonds
6
Link Ingredient Id
1329.0
Fda Maximum Daily Dose (Fdamdd)
0.167
Quantitative Estimate Of Drug Likeness（Qed）
0.193