IngredientID 31386

Quercetin-3-o-neohesperidoside

C27H30O16

Relationship Network

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Herb: 9Ingredient: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31386
Core Entity Id: 38073
Source Entity Count: 1
Preferred Name: Quercetin-3-o-neohesperidoside
Name En
Pubchem Id: 11968884
Smiles Canonical: C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@@]3([H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O [H])O3)C(=O)c5c(O1)c([H])c(O[H])c([H])c5O[H]
Molecular Formula: C27H30O16
Molecular Weight: 610.5210
Inchikey: DFNXNCCYQRPZMD-QBPMGZHBSA-N
Inchi: InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/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)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.6871
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 6
Drug Likeness: 0.1400
Polar Surface Area: 266.0000
Molecular Volume: 363.0000
Alogp: -1.0000

Names

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

Name

Quercetin-3-O-Neohesperidoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercetin-3-O-neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quercetin-3-o-neohesperidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quercetin-3-o-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

quercetin3-O-neohesperidoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

乌梅(绿萼梅)

Role

TCM_name

Source

TCMBank

Preferred

Name

老鸦柿; 金盏菊; 厚皮树; 芭乐叶; 狭叶香蒲; 蒲黄; 白梅花

Role

TCM_name

Source

TCMBank

Preferred

Name

LAO YA SHI; JIN ZHAN JU; HOU PI SHU; FAN SHI LIU YE; XIA YE XIANG PU; PU HUANG; BAI MEI HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Diamondleaf Persimmon; Potmarigold Calendula; Coromandel Lannea; Guava Leaf; Narrowleaf Cattail Pollen; Longbract Cattail Pollen; Japanese Apricot Flower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Prunus mume (Sieb.) Sieb. et Zucc.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

quercetin3-O-neohesperidoside乌梅(绿萼梅)老鸦柿; 金盏菊; 厚皮树; 芭乐叶; 狭叶香蒲; 蒲黄; 白梅花LAO YA SHI; JIN ZHAN JU; HOU PI SHU; FAN SHI LIU YE; XIA YE XIANG PU; PU HUANG; BAI MEI HUADiamondleaf Persimmon; Potmarigold Calendula; Coromandel Lannea; Guava Leaf; Narrowleaf Cattail Pollen; Longbract Cattail Pollen; Japanese Apricot FlowerPrunus mume (Sieb.) Sieb. et Zucc.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

HBIN041656

Npass

NPC148756

Tcmid

18363

Sym Map

SMIT17401

Tcm Id

23757

Pub Chem

11968884

Tcmbank

TCMBANKIN009746TCMBANKIN033092TCMBANKIN050810

Etcm Ingredient

Quercetin-3-O-neohesperidosidequercetin 3-O-neohesperidosidequercetin,3-o-neohesperidosidequercetin3-O-neohesperidoside

Itcmdb Generated

ITX-INGREDIENT-1515C3894AA8ITX-INGREDIENT-347600DCC48EITX-INGREDIENT-49F94F7BC63FITX-INGREDIENT-61E29FEF702AITX-INGREDIENT-6C20BA349326ITX-INGREDIENT-74BB98644510ITX-INGREDIENT-7CA7E1EC7F0F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/m0/s1

Mol Wt

610.5210000000005

Smiles

C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@@]3([H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O [H])O3)C(=O)c5c(O1)c([H])c(O[H])c([H])c5O[H][C@@]1([H])(O[H])[C@]([H])(C([H])([H])O[H])O[C@@]([H])(OC2=C(c3c([H])c(O[H])c(O[H])c([H])c3[H])Oc4c(c(O[H])c([H])c(O[H])c4[H])C2=O)[C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@]5([H])O[H])[C@]1([H])O[H]c1([H])c([H])c(C(Oc(c([H])c(O[H])c([H])c2O[H])c2C3=O)=C3O[C@]4([H])[C@]([H])(O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]( [H])(C([H])([H])[H])O4)c([H])c(O[H])c1O[H]

37 Flag

C Count

Mol Log P

-1.6871

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

DFNXNCCYQRPZMD-QBPMGZHBSA-N

Suppress

Tcm Name

乌梅(绿萼梅)绿萼梅(乌梅)老鸦柿; 金盏菊; 厚皮树; 芭乐叶; 狭叶香蒲; 蒲黄; 白梅花

Tcm Name2

LAO YA SHI; JIN ZHAN JU; HOU PI SHU; FAN SHI LIU YE; XIA YE XIANG PU; PU HUANG; BAI MEI HUA

Mol2 Path

/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/quercetin3-O-neohesperidoside.mol2/TCM_database/2003_3d_all/7212.mol2/TCM_database/5.理气药(22-22)/绿萼梅(乌梅)/structure/quercetin 3-O-neohesperidoside.mol2

Reference

2, 55, 3551, 4003, 4004, 4005, 4464,4641

Num Hdonors

Tcm Name En

Diamondleaf Persimmon; Potmarigold Calendula; Coromandel Lannea; Guava Leaf; Narrowleaf Cattail Pollen; Longbract Cattail Pollen; Japanese Apricot FlowerPrunus mume (Sieb.) Sieb. et Zucc.

Level1 Name

14.收涩药(17-17)5.理气药(22-22)

Level2 Name

2.歛肺涩肠(8-8)

Num H Donors

Drug Likeness

0.14

Num Hacceptors

Level1 Name En

astringent medicinalqi-regulating medicinal

Level2 Name En

lung-intestine astringent medicinal

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)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

Molecular Weight

610.150

Molecular Volume

363365

Molecular Weight

611

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Num Rotatable Bonds

Molecular Polar Surface Area

266

Fda Maximum Daily Dose (Fdamdd)

0.0020.0040.005

Quantitative Estimate Of Drug Likeness（Qed）

0.140