ITCMDBv1
IngredientID 5075

3-o-methylellagicacid4-o-alpha-l-rhamnopyranoside

C21H18O12

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5075
Core Entity Id
8832
Source Entity Count
1
Preferred Name
3-o-methylellagicacid4-o-alpha-l-rhamnopyranoside
Name En
Pubchem Id
44560360
Smiles Canonical
CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
Molecular Formula
C21H18O12
Molecular Weight
462.3630
Inchikey
IAYGIELPGJHKME-UKZWKHHHSA-N
Inchi
InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-10-11-6(19(27)32-17(10)13(9)24)3-8(22)16(29-2)18(11)33-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.1165
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
3
Drug Likeness
0.2040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-O-Methylellagic acid 4'-O--alpha-L-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-methylellagicacid4-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-methylellagicacid4-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-O-Methylellagic acid-4 inverted exclamation marka-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methylellagic acid-4 inverted exclamation marka-O-|A-L-rhamnopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-methylellagic acid 4'-O-alpha-L-rhamnopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-methylellagic acid 4'-O-alpha-L-rhamnopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
51768-39-9
Role
alias
Source
HERB_v2
Preferred
No
Name
51768-39-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-L-rhamnopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763510
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763510
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL460463
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL460463
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1023702
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1023702
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8326
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8326
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12694
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12694
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-O-Methylellagic acid 4'-O--alpha-L-rhamnopyranoside3-O-Methylellagic acid-4 inverted exclamation marka-O-3-O-Methylellagic acid-4 inverted exclamation marka-O-|A-L-rhamnopyranoside3-O-methylellagic acid 4'-O-alpha-L-rhamnopyranoside51768-39-96,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dioneA-L-rhamnopyranosideAKOS040763510CHEMBL460463CS-1023702FS-8326HY-N12694

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009351
Npass
NPC34436
Tcmid
1433714338
Pub Chem
44560360
Etcm Ingredient
3-O-Methylellagic acid 4'-O--alpha-L-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-5575E1957D9D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-10-11-6(19(27)32-17(10)13(9)24)3-8(22)16(29-2)18(11)33-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1
Mol Wt
462.3630000000002
Mol Log P
0.1164999999999993
In Ch Ikey
IAYGIELPGJHKME-UKZWKHHHSA-N
Num Hdonors
5
Drug Likeness
0.204
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
Herb Alias Names
51768-39-93-O-methylellagic acid 4'-O-alpha-L-rhamnopyranoside3-O-Methylellagic acid-4 inverted exclamation marka-O-|A-L-rhamnopyranosideCHEMBL460463HY-N12694AKOS040763510FS-8326CS-10237026,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular Weight
462.080
Molecular Formula
C21H18O12
Molecular Formula
C21H18O12
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.216
Quantitative Estimate Of Drug Likeness（Qed）
0.204