IngredientID 26804

Multiflorin b

C27H30O15

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26804
Core Entity Id: 32985
Source Entity Count: 1
Preferred Name: Multiflorin b
Name En
Pubchem Id: 5319938
Smiles Canonical: [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(C([H])([H])OC3=C(c4c([H])c([H])c(O[H])c([H])c4[H])Oc5c(c(O[H])c([H])c(O[H])c5[H])C3=O)[C@]([H])( O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: ZCSDEGFPWXFQLB-WRHRXROUSA-N
Inchi: InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/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)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: -1.3927
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1590
Polar Surface Area: 245.0000
Molecular Volume: 358.0000
Alogp: -1.0000

Names

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

Name

Multiflorin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Multiflorin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Multiflorin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Multiflorin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Multiflorin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

木棉花

Role

TCM_name

Source

TCMBank

Preferred

Name

MU MIAN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Bombax Flower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

52657-01-9

Role

alias

Source

HERB_v2

Preferred

Name

52657-01-9

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81208

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81208

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL503913

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL503913

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0897650

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0897650

Role

alias

Source

HERB_v2

Preferred

Name

DA-75806

Role

alias

Source

HERB_v2

Preferred

Name

DA-75806

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101317792

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101317792

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12317

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12317

Role

alias

Source

HERB_v2

Preferred

Name

multiforin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

木棉花MU MIAN HUACommon Bombax Flower3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-52657-01-9CHEBI:81208CHEMBL503913CS-0897650DA-75806DTXSID101317792HY-N12317multiforin B

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035933

Npass

NPC279894

Tcmid

15061

Sym Map

SMIT16783

Tcm Id

2505

Pub Chem

5319938

Tcmbank

TCMBANKIN052122TCMBANKIN015466

Etcm Ingredient

Multiflorin Bmultiforin B

Itcmdb Generated

ITX-INGREDIENT-97F1E453184BITX-INGREDIENT-C6DCC453B1EDITX-INGREDIENT-3AAA5CBD1438ITX-INGREDIENT-A7158EC3B8E4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1

Mol Wt

594.5220000000003

Smiles

[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(C([H])([H])OC3=C(c4c([H])c([H])c(O[H])c([H])c4[H])Oc5c(c(O[H])c([H])c(O[H])c5[H])C3=O)[C@]([H])( O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-1.392700000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ZCSDEGFPWXFQLB-WRHRXROUSA-N

Suppress

Tcm Name

木棉花

Tcm Name2

MU MIAN HUA

Mol2 Path

/TCM_database/2003_3d_all/6047.mol2

Reference

661,1444, 5501

Num Hdonors

Tcm Name En

Common Bombax Flower

Level1 Name

3.泻下药(13-13)

Level2 Name

2.润下药(2-2)

Num H Donors

Drug Likeness

0.159

Num Hacceptors

Level1 Name En

purgative medicinal

Level2 Name En

laxative medicinal

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)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

52657-01-9CHEBI:812083-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 3-[(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-CHEMBL503913DTXSID101317792HY-N12317DA-75806CS-0897650

Molecular Weight

608.170

Molecular Volume

358

Molecular Weight

595

Molecular Formula

C28H32O15

Molecular Formula

C28H32O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.150