IngredientID 7320

6,6 ' -difemloy}lisospinosin

C28H32O15

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7320
Core Entity Id: 11318
Source Entity Count: 1
Preferred Name: 6,6 ' -difemloy}lisospinosin
Name En
Pubchem Id: 11801844
Smiles Canonical: COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C28H32O15
Molecular Weight: 608.5490
Inchikey: XSAFLFYGYGKUKQ-QGTQAJIUSA-N
Inchi: InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1
Isomeric Smiles: COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -1.7811
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1440
Polar Surface Area: 245.0000
Molecular Volume: 372.0000
Alogp: -2.0000

Names

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

Name

6 , 6 ' -Difemloy}Lisospinosin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6 , 6 ' -difemloy}lisospinosin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6,6 ' -difemloy}lisospinosin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6,6 ' -difemloy}lisospinosin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

8-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

89701-83-7

Role

alias

Source

HERB_v2

Preferred

Name

89701-83-7

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734132

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040734132

Role

alias

Source

itcmdb_public

Preferred

Name

C17837

Role

alias

Source

HERB_v2

Preferred

Name

C17837

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8426

Role

alias

Source

HERB_v2

Preferred

Name

FS-8426

Role

alias

Source

itcmdb_public

Preferred

Name

Isospinosin

Role

alias

Source

HERB_v2

Preferred

Name

Isospinosin

Role

alias

Source

itcmdb_public

Preferred

Name

Vitexin; 7-me ether,2''-o-beta-d-glucopyranosyl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

vitexin; 7-me ether,2''-o-beta-d-glucopyranosyl

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isospinosin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大枣

Role

TCM_name

Source

TCMBank

Preferred

Name

Ziziphus jujuba Mill.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6 , 6 ' -Difemloy}Lisospinosin8-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one89701-83-7AKOS040734132C17837FS-8426IsospinosinVitexin; 7-me ether,2''-o-beta-d-glucopyranosyl大枣Ziziphus jujuba Mill.13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

89701-83-7

Herb

HBIN012035HBIN048119

Npass

NPC125304

Tcmid

42803

Sym Map

SMIT21786

Tcm Id

141

Pub Chem

11801844

Tcmbank

TCMBANKIN027550TCMBANKIN032015TCMBANKIN005667

Etcm Ingredient

isospinosin

Itcmdb Generated

ITX-INGREDIENT-CC1DDDE8ECC1ITX-INGREDIENT-1FDDDB9078DBITX-INGREDIENT-5FD4DCAC08C8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1

Mol Wt

608.5490000000003

Smiles

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

37 Flag

C Count

Mol Log P

-1.7811

N Count

O Count

P Count

S Count

Version

In Ch Ikey

XSAFLFYGYGKUKQ-QGTQAJIUSA-N

Suppress

Tcm Name

大枣

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/isospinosin.mol2

Num Hdonors

Tcm Name En

Ziziphus jujuba Mill.

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Num H Donors

Drug Likeness

0.144

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Isomeric Smiles

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Num H Acceptors

Canonical Smiles

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

Isospinosin89701-83-78-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-oneAKOS040734132FS-8426C178378-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Molecular Weight

608.170

Molecular Volume

372

Molecular Weight

608.54

Molecular Formula

C28H32O15

Molecular Formula

C28H32O15

Molecular Formula

C28H32O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.144