IngredientID 25580

Manghaslin

C33H40O20

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25580
Core Entity Id: 31627
Source Entity Count: 1
Preferred Name: Manghaslin
Name En
Pubchem Id: 11498684
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)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Molecular Formula: C33H40O20
Molecular Weight: 756.6630
Inchikey: HKNBJSRIYRDSLB-MAWNCODISA-N
Inchi: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Cas Id: 55696-57-6
Ob Score: 3.2176
Mol Logp: -2.8353
Num H Donors: 12
Num H Acceptors: 20
Num Rotatable Bonds: 8
Drug Likeness: 0.1030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Manghaslin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Manghaslin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Manghaslin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Manghaslin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Manghaslin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

牛心茄子

Role

TCM_name

Source

TCMBank

Preferred

Name

NIU XIN QIE ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Cerberustree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

55696-57-6

Role

alias

Source

itcmdb_public

Preferred

Name

55696-57-6

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:169386

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:169386

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4103957

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4103957

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201318331

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201318331

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112115

Role

alias

Source

TCMBank

Preferred

Name

Quercetin 3-O-rutinoside-(1 inverted exclamation marku2)-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-rutinoside-(1 inverted exclamation marku2)-O-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-rutinoside-(1-->2)-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-rutinoside-(1-->2)-O-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-rutinoside-(1->2)-O-rhamnoside [Quercetin-3-O-(2G-alpha-L-rhamnosyl)-rutinoside]

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-rutinoside-(1->2)-O-rhamnoside [Quercetin-3-O-(2G-alpha-L-rhamnosyl)-rutinoside]

Role

alias

Source

itcmdb_public

Preferred

Name

manghaslin

Role

alias

Source

TCMBank

Preferred

Name

Alcesefoliside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alcesefoliside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

124151-38-8

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037515248

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50260168

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL444468

Role

alias

Source

HERB_v2

Preferred

Name

FS-7130

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N5049

Role

alias

Source

HERB_v2

Preferred

Name

ZEA15138

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

牛心茄子NIU XIN QIE ZICommon Cerberustree2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-55696-57-6CHEBI:169386CHEMBL4103957DTXSID201318331LMPK12112115Quercetin 3-O-rutinoside-(1 inverted exclamation marku2)-O-rhamnosideQuercetin 3-O-rutinoside-(1-->2)-O-rhamnosideQuercetin 3-O-rutinoside-(1->2)-O-rhamnoside [Quercetin-3-O-(2G-alpha-L-rhamnosyl)-rutinoside]Alcesefoliside124151-38-82-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-oneAKOS037515248BDBM50260168CHEMBL444468FS-7130HY-N5049ZEA15138

Cross References

Trusted external identifiers retained for this final record.

Cas

55696-57-6

Herb

HBIN034392HBIN015094

Npass

NPC174660NPC122467

Tcmid

1347234706

Tcmsp

MOL005192

Sym Map

SMIT06986SMIT16426

Tcm Id

2811

Pub Chem

11498684142991174425916411828754

Tcmbank

TCMBANKIN038311TCMBANKIN010945

Etcm Ingredient

Manghaslinalcesefoliside

Itcmdb Generated

ITX-INGREDIENT-A5A7857B82E8ITX-INGREDIENT-CA5FFE8D3295

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1

Mol Wt

756.6630000000008

Cas Id

55696-57-6

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)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

Mol Log P

-2.835299999999999

Version

v1,v2

In Ch Ikey

HKNBJSRIYRDSLB-MAWNCODISA-N

Ob Score

3.2175773.2175773793.218

Suppress

Tcm Name

牛心茄子

Tcm Name2

NIU XIN QIE ZI

Mol2 Path

/TCM_database/2007_3d_all/13479.mol2

Reference

1521, 3551, 4041, 4247, 4464, 5084

Num Hdonors

Tcm Name En

Common Cerberustree

Drug Likeness

0.103

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O

Molecule Weight

756.73

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)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

Herb Alias Names

55696-57-62-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-Quercetin 3-O-rutinoside-(1->2)-O-rhamnoside [Quercetin-3-O-(2G-alpha-L-rhamnosyl)-rutinoside]Quercetin 3-O-rutinoside-(1 inverted exclamation marku2)-O-rhamnosideQuercetin 3-O-rutinoside-(1-->2)-O-rhamnosideCHEMBL4103957CHEBI:169386DTXSID201318331

Molecular Weight

756.210

Molecular Weight

756.66

Molecular Formula

C33H40O20

Molecular Formula

C33H40O20

Molecular Formula

C33H40O20

Num Rotatable Bonds

Link Ingredient Id

6986.0

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.103