IngredientID 36551

Vitamin p

C27H30O16

Relationship Network

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36551
Core Entity Id: 43821
Source Entity Count: 1
Preferred Name: Vitamin p
Name En
Pubchem Id: 24832108
Smiles Canonical: 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)O)O)O)O)O)O)O
Molecular Formula: C27H30O16
Molecular Weight: 610.5210
Inchikey: IKGXIBQEEMLURG-UHFFFAOYSA-N
Inchi: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Isomeric 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)O)O)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
Molecular Volume
Alogp

Names

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

Name

Vitamin P

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vitamin P

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vitamin p

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitamin p

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

vitamin p

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10163-13-0

Role

alias

Source

HERB_v2

Preferred

Name

10163-13-0

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

949926-49-2

Role

alias

Source

HERB_v2

Preferred

Name

949926-49-2

Role

alias

Source

itcmdb_public

Preferred

Name

DL-Rutin

Role

alias

Source

HERB_v2

Preferred

Name

DL-Rutin

Role

alias

Source

itcmdb_public

Preferred

Name

NSC9220

Role

alias

Source

itcmdb_public

Preferred

Name

NSC9220

Role

alias

Source

HERB_v2

Preferred

Name

Osyritin

Role

alias

Source

HERB_v2

Preferred

Name

Osyritin

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin-3-o-rutinose

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin-3-o-rutinose

Role

alias

Source

HERB_v2

Preferred

Name

Rutosid

Role

alias

Source

itcmdb_public

Preferred

Name

Rutosid

Role

alias

Source

HERB_v2

Preferred

Name

Venoruton

Role

alias

Source

itcmdb_public

Preferred

Name

Venoruton

Role

alias

Source

HERB_v2

Preferred

Name

Bioquercetin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

山楂花

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN ZHA HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Hawthorn Flower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

52525-35-6

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948808

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3735346

Role

alias

Source

HERB_v2

Preferred

Name

FS-9970

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N1583

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-robibioside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-robinobioside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin3-O-robinobioside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin-3-Robinobioside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Quercetin-3-robinobioside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白梅花

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI MEI HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Apricot Flower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

LMPK12112050

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-robinobioside

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin 3-robinobioside

Role

alias

Source

TCMBank

Preferred

Name

Neoisorutin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

罗布麻; 泡囊草

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO BU MA; PAO NANG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dogbane; Common PhysochIaina

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

10163-13-02-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one949926-49-2DL-RutinNSC9220OsyritinQuercetin-3-o-rutinoseRutosidVenorutonBioquercetin山楂花SHAN ZHA HUAChinese Hawthorn Flower2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one52525-35-6AKOS032948808CHEMBL3735346FS-9970HY-N1583Quercetin 3-O-robibiosideQuercetin 3-O-robinobiosideQuercetin3-O-robinobiosideQuercetin-3-Robinobioside白梅花BAI MEI HUAJapanese Apricot FlowerLMPK12112050Quercetin 3-robinobiosideNeoisorutin罗布麻; 泡囊草LUO BU MA; PAO NANG CAODogbane; Common PhysochIaina

Cross References

Trusted external identifiers retained for this final record.

Cas

18834-75-852525-35-6

Herb

HBIN048073HBIN018533HBIN041669

Npass

NPC71854NPC33054NPC79002

Tcmid

24546239418375

Sym Map

SMIT27420SMIT26413

Tcm Id

15115937189341893562001424

Pub Chem

2483210852936551037153644259100

Tcmbank

TCMBANKIN033633TCMBANKIN043494TCMBANKIN040531TCMBANKIN051883

Drug Bank

DB01698

Etcm Ingredient

Vitamin PBioquercetinQuercetin-3-robinobiosideNeoisorutin

Itcmdb Generated

ITX-INGREDIENT-831C582AB7AAITX-INGREDIENT-A8E0CF57742AITX-INGREDIENT-4F6294406FC4ITX-INGREDIENT-041708D8BA1AITX-INGREDIENT-87151D925E8AITX-INGREDIENT-02BE27A67931ITX-INGREDIENT-C02DE2A726F8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

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

Mol Wt

610.5210000000006

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)O)O)O)O)O)O)O

Mol Log P

-1.6871

Version

In Ch Ikey

IKGXIBQEEMLURG-UHFFFAOYSA-N

Suppress

Tcm Name

山楂花

Tcm Name2

SHAN ZHA HUA

Mol2 Path

/TCM_database/2007_3d_all/02394.mol2

Reference

660

Num Hdonors

Tcm Name En

Chinese Hawthorn Flower

Drug Likeness

0.14

Num Hacceptors

Isomeric 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)O)O)O)O)O)O)O

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)O)O)O)O)O)O)O

Herb Alias Names

OsyritinQuercetin-3-o-rutinoseDL-RutinRutosid949926-49-22-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one10163-13-0VenorutonNSC9220

Molecular Weight

610.150

Molecular Weight

610.5 g/mol

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Molecular Formula

C27H30O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.010

Quantitative Estimate Of Drug Likeness（Qed）

0.140