IngredientID 22930

Tamarixetin 3-o-neohesperidoside

C28H32O16

Relationship Network

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22930
Core Entity Id: 28674
Source Entity Count: 1
Preferred Name: Tamarixetin 3-o-neohesperidoside
Name En
Pubchem Id: 24204448
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O
Molecular Formula: C28H32O16
Molecular Weight: 624.5480
Inchikey: HDBLGMREZKSBMK-BPNNKDBYSA-N
Inchi: InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3
Isomeric Smiles: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O
Cas Id
Ob Score: 4.4536
Mol Logp: -1.3841
Num H Donors: 9
Num H Acceptors: 16
Num Rotatable Bonds: 7
Drug Likeness: 0.1470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isorhamnetin-3-O-Neohesperidoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isorhamnetin-3-O-neohesperidoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isorhamnetin-3-O-neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isorhamnetin-3-o-neohesperidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isorhamnetin-3-o-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tamarixetin 3-O-neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tamarixetin 3-o-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tamarixetin 3-o-neohesperidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

穗状闭鞘姜

Role

TCM_name

Source

TCMBank

Preferred

Name

金盏菊

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN ZHAN JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

SUI ZHUANG BI QIAO JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cana do brejo (in Brazil)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Potmarigold Calendula

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12110604

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12110604

Role

alias

Source

HERB_v2

Preferred

Name

NSC-731924

Role

alias

Source

itcmdb_public

Preferred

Name

NSC731924

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 4'-methyl ether 3-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 4'-methyl ether 3-neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Tamarixetin 3-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Tamarixetin 3-neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

宽叶香蒲Broadleaf Cattail Pollen

Role

alias

Source

TCMBank

Preferred

Name

蒲黄Longbract Cattail Pollen

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Isorhamnetin-3-O-Neohesperidoside穗状闭鞘姜金盏菊JIN ZHAN JUSUI ZHUANG BI QIAO JIANGCana do brejo (in Brazil)Potmarigold Calendula3-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-oneLMPK12110604NSC-731924NSC731924Quercetin 4'-methyl ether 3-neohesperidosideTamarixetin 3-neohesperidoside宽叶香蒲Broadleaf Cattail Pollen蒲黄Longbract Cattail Pollen

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031159HBIN045452

Npass

NPC261038

Tcmid

1165920644

Tcmsp

MOL006096

Sym Map

SMIT07770SMIT16078

Tcm Id

23024

Pub Chem

2420444844258037

Tcmbank

TCMBANKIN034660TCMBANKIN052213TCMBANKIN060173

Etcm Ingredient

Isorhamnetin-3-O-neohesperidoside

Itcmdb Generated

ITX-INGREDIENT-053C205589C2ITX-INGREDIENT-88494BC00035ITX-INGREDIENT-EC903B2F542A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9?,16?,18-,19+,21?,22-,23-,26?,27-,28-/m0/s1

Mol Wt

624.5480000000006

Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)Oc1(O[H])c([H])c([H])c(C2=C(O[C@@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C(=O)c5c(c( [H])c(O[H])c([H])c5O[H])O2)c([H])c1OC([H])([H])[H]

Mol Log P

-1.3841

Version

v1,v2

In Ch Ikey

HDBLGMREZKSBMK-BPNNKDBYSA-NHDBLGMREZKSBMK-UHFFFAOYSA-N

Ob Score

4.4536494.4536491384.454

Suppress

Tcm Name

穗状闭鞘姜金盏菊

Tcm Name2

JIN ZHAN JUSUI ZHUANG BI QIAO JIANG

Mol2 Path

/TCM_database/2003_3d_all/4516.mol2/TCM_database/2007_3d_all/20660.mol2

Reference

2, 660, 3551, 5508,26603898

Num Hdonors

Tcm Name En

Cana do brejo (in Brazil)Potmarigold Calendula

Drug Likeness

0.147

Num Hacceptors

Isomeric Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)OCC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O

Molecule Weight

624.6

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O

Herb Alias Names

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one3-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-oneNSC731924NSC-731924

Molecular Weight

624.170

Molecular Weight

624.5 g/mol

Molecule Formula

C28H32O16

Molecular Formula

C28H32O16

Molecular Formula

C28H32O16

Molecular Formula

C28H32O16

Num Rotatable Bonds

Link Ingredient Id

7770.0

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.147