IngredientID 2859

Isohemiphloin

C21H22O10

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Herb: 2Ingredient: 1Target: 3Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2859
Core Entity Id: 6368
Source Entity Count: 1
Preferred Name: Isohemiphloin
Name En
Pubchem Id: 10603320
Smiles Canonical: C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
Molecular Formula: C21H22O10
Molecular Weight: 434.3970
Inchikey: LCTOQECBRZFOCD-SSAHSMSHSA-N
Inchi: InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
Isomeric Smiles: C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O
Cas Id: 278614-43-0
Ob Score: 17.8250
Mol Logp: -1.1234
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.2040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isohemiphloin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2s)-8-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2s)-8-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isohemiphloin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isohemiphloin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isohemiphloin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isohemiphloin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

isohemiphloin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S)-1,5-anhydro-1-((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl)-D-glucitol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1,5-anhydro-1-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-D-glucitol

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromanone

Role

alias

Source

TCMBank

Preferred

Name

(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(S)-8-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavanone

Role

alias

Source

HERB_v2

Preferred

Name

(S)-8-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavanone

Role

alias

Source

itcmdb_public

Preferred

Name

3682-02-8

Role

alias

Source

HERB_v2

Preferred

Name

3682-02-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80529

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80529

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001347247

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001347247

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3479

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N3479

Role

alias

Source

HERB_v2

Preferred

Name

Isohemiphloin

Role

alias

Source

HERB_v2

Preferred

Name

Isohemiphloin

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL7176077

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL7176077

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chroman-4-One(2s)-naringenin 8-c-alpha-l-rhamnopyranosyl-(1→2)-beta-d-glucopyranoside_qt(1S)-1,5-anhydro-1-((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl)-D-glucitol(1S)-1,5-anhydro-1-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-D-glucitol(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromanone(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside(S)-8-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavanone3682-02-8CHEBI:80529DTXSID001347247HY-N3479SCHEMBL7176077

Cross References

Trusted external identifiers retained for this final record.

Cas

278614-43-0

Herb

HBIN006793HBIN006817HBIN030796

Tcmid

33330

Tcmsp

MOL012545MOL012546

Sym Map

SMIT13289SMIT13290SMIT24678

Pub Chem

1060332013356179942607891

Tcmbank

TCMBANKIN001152TCMBANKIN001848

Etcm Ingredient

(2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-oneIsohemiphloin

Itcmdb Generated

ITX-INGREDIENT-0B02F4D15E9DITX-INGREDIENT-29E00A4A1219ITX-INGREDIENT-D12B79E9C9D0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1InChI=1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3/t9-,15-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1

Mol Wt

434.3970000000002580.5390000000006

Cas Id

278614-43-0

Smiles

C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O

Mol Log P

-1.12340.02480000000000016

Version

v1,v2v2

In Ch Ikey

LCTOQECBRZFOCD-SSAHSMSHSA-NVPQWOQSQAVBHEV-VHLXACGYSA-N

Ob Score

17.8252.2522.2522676552.252268

Suppress

Num Hdonors

Drug Likeness

0.2040.348

Num Hacceptors

1014

Isomeric Smiles

C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C4C(=C(C=C3O)O)C(=O)C[C@H](O4)C5=CC=C(C=C5)O)CO)O)O)O)O)O

Molecule Weight

580.59

Canonical Smiles

C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)CO)O)O)O)O)O

Herb Alias Names

(2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

Molecular Weight

434.120580.180

Molecular Weight

434.4 g/mol580.53

Molecular Formula

C21H22O10C27H32O14

Molecular Formula

C21H22O10C27H32O14

Molecular Formula

C21H22O10C27H32O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0090.017

Quantitative Estimate Of Drug Likeness（Qed）

0.2040.348