ITCMDBv1
IngredientID 25752

Mearnsitrin

C22H22O12

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25752
Core Entity Id
31819
Source Entity Count
1
Preferred Name
Mearnsitrin
Name En
Pubchem Id
44259504
Smiles Canonical
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
Molecular Formula
C22H22O12
Molecular Weight
478.4060
Inchikey
NAQNISJXKDSYJD-DHWIRCOFSA-N
Inchi
InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.4973
Num H Donors
7
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mearnsitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mearnsitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mearnsitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
30484-88-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
30484-88-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001228
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001228
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167827
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3109438
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3109438
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000937
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000937
Role
alias
Source
HERB_v2
Preferred
No
Name
Mearncitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mearncitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mearnsetin 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Mearnsetin 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 4'-methyl ether-3-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 4'-methyl ether-3-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
mearnsitrin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one30484-88-94H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-ACon1_001228CHEBI:167827CHEMBL3109438MEGxp0_000937MearncitrinMearnsetin 3-rhamnosideMyricetin 4'-methyl ether-3-O-rhamnoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034608
Npass
NPC88485
Tcmid
13621
Tcm Id
1084510846
Pub Chem
442595046918652
Tcmbank
TCMBANKIN037128

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
Mol Wt
478.4060000000001
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
Mol Log P
0.4972999999999997
In Ch Ikey
NAQNISJXKDSYJD-DHWIRCOFSA-N
Mol2 Path
/TCM_database/2007_3d_all/13628.mol2
Reference
4100, 5096, 5237
Num Hdonors
7
Drug Likeness
0.274
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O
Herb Alias Names
30484-88-92-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneCHEMBL3109438Mearncitrin4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-Mearnsetin 3-rhamnosideMyricetin 4'-methyl ether-3-O-rhamnosideMEGxp0_000937ACon1_001228CHEBI:167827
Molecular Weight
478.4 g/mol
Molecular Formula
C22H22O12
Molecular Formula
C22H22O12
Num Rotatable Bonds
4