ITCMDBv1
IngredientID 2315

2''-o-acetyl-3'-o-methylrutin

C30H34O17

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Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2315
Core Entity Id
5761
Source Entity Count
1
Preferred Name
2''-o-acetyl-3'-o-methylrutin
Name En
Pubchem Id
10032376
Smiles Canonical
C(O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]1([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O1)O2)[C@]2([H])OC(C(=O)c3c(O4)c([H])c(O[H])c([H])c 3O[H])=C4c5c([H])c([H])c(OC([H])([H])[H])c(O[H])c5[H])(=O)C([H])([H])[H]
Molecular Formula
C30H34O17
Molecular Weight
666.5850
Inchikey
HVTVSIKZCOWXGV-HWXBTJPQSA-N
Inchi
InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+,30-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.8133
Num H Donors
8
Num H Acceptors
17
Num Rotatable Bonds
8
Drug Likeness
0.1370
Polar Surface Area
261.0000
Molecular Volume
412.0000
Alogp
-1.0000

Names

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

Name
2''-O-acetyl-3''-O-methylrutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2''-O-acetyl-3''-O-methylrutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2''-o-acetyl-3'-o-methylrutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2''-o-acetyl-3'-o-methylrutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绿萼梅(乌梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3''-O-methylquercetin3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3''-O-methylquercetin3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50260165
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50260165
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499959
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL499959
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
白梅花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MEI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Apricot Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2''-O-acetyl-3''-O-methylrutin绿萼梅(乌梅)Prunus mume (Sieb.) Sieb. et Zucc.3''-O-methylquercetin3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranosideBDBM50260165CHEMBL499959[(2S,3R,4S,5S,6R)-2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate5.理气药(22-22)qi-regulating medicinal白梅花BAI MEI HUAJapanese Apricot Flower乌梅(绿萼梅)14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006171
Npass
NPC173837
Tcmid
466
Pub Chem
10032376
Tcmbank
TCMBANKIN002224TCMBANKIN044865TCMBANKIN002617
Etcm Ingredient
2''-O-acetyl-3''-O-methylrutin
Itcmdb Generated
ITX-INGREDIENT-82F3A9148733ITX-INGREDIENT-EDE6A0E8CBCBITX-INGREDIENT-849E3E0C58F3

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-1
In Ch I
InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+,30-/m0/s1
Mol Wt
666.5850000000006
Smiles
C(O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]1([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O1)O2)[C@]2([H])OC(C(=O)c3c(O4)c([H])c(O[H])c([H])c 3O[H])=C4c5c([H])c([H])c(OC([H])([H])[H])c(O[H])c5[H])(=O)C([H])([H])[H]
37 Flag
37
C Count
30
Mol Log P
-0.8133000000000004
N Count
0
O Count
17
P Count
0
S Count
0
In Ch Ikey
HVTVSIKZCOWXGV-HWXBTJPQSA-N
Tcm Name
绿萼梅(乌梅)
Tcm Name2
BAI MEI HUA
Mol2 Path
/TCM_database/5.理气药(22-22)/绿萼梅(乌梅)/structure/2''-O-acetyl-3''-O-methylrutin.mol2
Reference
4641
Num Hdonors
8
Tcm Name En
Prunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
5.理气药(22-22)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
8
Drug Likeness
0.137
Num Hacceptors
17
Level1 Name En
qi-regulating medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O
Num H Acceptors
17
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O)O)O)O
Herb Alias Names
CHEMBL499959BDBM50260165[(2S,3R,4S,5S,6R)-2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate3''-O-methylquercetin3-O-alpha-L-rhamnopyranosyl(1->6)-2''''-O-acetyl-beta-D-glucopyranoside
Molecular Weight
666.180
Molecular Volume
412
Molecular Weight
667
Molecular Formula
C30H34O17
Molecular Formula
C30H34O17
Molecular Formula
C30H34O17
Num Rotatable Bonds
8
Num Rotatable Bonds
9
Molecular Polar Surface Area
261
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.137