IngredientID 22931

Isorhamnetin 3-o-rhamnoside

C22H22O11

Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22931
Core Entity Id: 28675
Source Entity Count: 1
Preferred Name: Isorhamnetin 3-o-rhamnoside
Name En
Pubchem Id: 23634491
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
Molecular Formula: C22H22O11
Molecular Weight: 462.4070
Inchikey: UXXAEVMOIUAYQT-UFGFRKJLSA-N
Inchi: InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,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
Cas Id
Ob Score
Mol Logp: 0.7917
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.3230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isorhamnetin 3-O-rhamnoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isorhamnetin 3-O-rhamnoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isorhamnetin 3-o-rhamnoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isorhamnetin 3-o-rhamnoside

Role

preferred

Source

itcmdb_public

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

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

67068-82-0

Role

alias

Source

HERB_v2

Preferred

Name

67068-82-0

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50260170

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50260170

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL485261

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL485261

Role

alias

Source

HERB_v2

Preferred

Name

Isorhamnetin-3-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Isorhamnetin-3-O-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

白梅花BAI MEI HUAJapanese Apricot Flower5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one67068-82-0BDBM50260170CHEMBL485261Isorhamnetin-3-O-rhamnoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031160

Npass

NPC223747

Tcmid

11663

Pub Chem

23634491

Tcmbank

TCMBANKIN042934

Etcm Ingredient

Isorhamnetin 3-O-rhamnoside

Itcmdb Generated

ITX-INGREDIENT-1FEA51F694A7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1

Mol Wt

462.4070000000001

Mol Log P

0.7916999999999998

In Ch Ikey

UXXAEVMOIUAYQT-UFGFRKJLSA-N

Tcm Name

白梅花

Tcm Name2

BAI MEI HUA

Mol2 Path

/TCM_database/2007_3d_all/11666.mol2

Reference

4641

Num Hdonors

Tcm Name En

Japanese Apricot Flower

Drug Likeness

0.323

Num Hacceptors

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

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

Herb Alias Names

CHEMBL4852615,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneIsorhamnetin-3-O-rhamnosideBDBM5026017067068-82-0

Molecular Weight

462.120

Molecular Weight

462.4 g/mol

Molecular Formula

C22H22O11

Molecular Formula

C22H22O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.162

Quantitative Estimate Of Drug Likeness（Qed）

0.323