IngredientID 24763

Salb

C36H28MgO16

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24763
Core Entity Id: 30718
Source Entity Count: 1
Preferred Name: Salb
Name En
Pubchem Id: 101822127
Smiles Canonical: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
Molecular Formula: C36H28MgO16
Molecular Weight: 718.6200
Inchikey: ANUBYMNVOPVATP-OAZHBLANSA-L
Inchi: InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10-5+;
Isomeric Smiles: C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]
Cas Id
Ob Score: 3.0137
Mol Logp: 0.2843
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 12
Drug Likeness: 0.0440
Polar Surface Area: 269.0000
Molecular Volume: 438.0000
Alogp: 4.0000

Names

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

Name

Danfensuan B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Danshensuan B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Lithospermate B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Salb

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Danfensuan B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Danshensuan B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lithospermate B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lithospermate B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lithospermate b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lithospermate b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lithospermic Acid B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lithospermic acid B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lithospermic acid b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lithospermic acid b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Magnesium Lithospermate B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Magnesium lithospermate b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Magnesium lithospermate b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Salb

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Salb

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Salb

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Salvianolic Acid B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Salvianolic acid b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Salvianolic acid b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

danshensuan b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

lithospermate b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

lithospermic acid B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

magnesium lithospermate b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

salb

Role

preferred

Source

TCMBank

Preferred

Yes

Name

salvianolic acid b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

丹参

Role

TCM_name

Source

TCMBank

Preferred

Name

丹蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

DAN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Danshen

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R)-2-({(2E)-3-[(2S,3S)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-[(2S,3S)-4-[(E)-3-[(1R)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-propanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxoethoxy]-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-yl]-oxomethoxy]propanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxo-propan-2-yl]oxy-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-yl]carbonyloxy]propanoic acid

Role

alias

Source

TCMBank

Preferred

Name

115939-25-8

Role

alias

Source

TCMBank

Preferred

Name

115939-25-8

Role

alias

Source

HERB_v2

Preferred

Name

115939-25-8

Role

alias

Source

itcmdb_public

Preferred

Name

121521-90-2

Role

alias

Source

HERB_v2

Preferred

Name

121521-90-2

Role

alias

Source

itcmdb_public

Preferred

Name

122021-74-3

Role

alias

Source

itcmdb_public

Preferred

Name

122021-74-3

Role

alias

Source

TCMBank

Preferred

Name

122021-74-3

Role

alias

Source

SymMap_v2

Preferred

Name

122021-74-3

Role

alias

Source

HERB_v2

Preferred

Name

2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate

Role

alias

Source

HERB_v2

Preferred

Name

4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid 2-carboxy-3-(3,4-dihydroxy-phenyl)-propyl ester

Role

alias

Source

TCMBank

Preferred

Name

83415-79-6

Role

alias

Source

TCMBank

Preferred

Name

8V4R1E4C5Y

Role

alias

Source

TCMBank

Preferred

Name

AC-6072

Role

alias

Source

TCMBank

Preferred

Name

AC1O5P3G

Role

alias

Source

TCMBank

Preferred

Name

AC1O5P3G

Role

alias

Source

SymMap_v2

Preferred

Name

AC1OCF6V

Role

alias

Source

TCMBank

Preferred

Name

AIDS-085661

Role

alias

Source

TCMBank

Preferred

Name

AIDS-096006

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965155

Role

alias

Source

TCMBank

Preferred

Name

AKOS040744701

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040744701

Role

alias

Source

itcmdb_public

Preferred

Name

ANUBYMNVOPVATP-OAZHBLANSA-L

Role

alias

Source

TCMBank

Preferred

Name

ANUBYMNVOPVATP-OAZHBLANSA-L

Role

alias

Source

SymMap_v2

Preferred

Name

BC216312

Role

alias

Source

TCMBank

Preferred

Name

BDBM50414251

Role

alias

Source

TCMBank

Preferred

Name

C1GQ844199

Role

alias

Source

itcmdb_public

Preferred

Name

C1GQ844199

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1615434

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1615434

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL39993

Role

alias

Source

TCMBank

Preferred

Name

DA-55175

Role

alias

Source

HERB_v2

Preferred

Name

DA-55175

Role

alias

Source

itcmdb_public

Preferred

Name

Dan Shen Suan B

Role

alias

Source

HERB_v2

Preferred

Name

Dan Shen Suan B

Role

alias

Source

itcmdb_public

Preferred

Name

Danfensuan B

Role

alias

Source

itcmdb_public

Preferred

Name

Danfensuan B

Role

alias

Source

HERB_v2

Preferred

Name

FS-7006

Role

alias

Source

HERB_v2

Preferred

Name

FS-7006

Role

alias

Source

itcmdb_public

Preferred

Name

Lithospermate B

Role

alias

Source

itcmdb_public

Preferred

Name

Lithospermate B

Role

alias

Source

HERB_v2

Preferred

Name

Lithospermic acid B

Role

alias

Source

itcmdb_public

Preferred

Name

Lithospermic acid B

Role

alias

Source

HERB_v2

Preferred

Name

Lithospermic acid B magnesium salt

Role

alias

Source

TCMBank

Preferred

Name

Magnesium

Role

alias

Source

HERB_v2

Preferred

Name

Magnesium

Role

alias

Source

itcmdb_public

Preferred

Name

Magnesium lithospermate B

Role

alias

Source

TCMBank

Preferred

Name

Magnesium lithospermate B

Role

alias

Source

itcmdb_public

Preferred

Name

Magnesium lithospermate B

Role

alias

Source

HERB_v2

Preferred

Name

Magnesium salvianolate B

Role

alias

Source

TCMBank

Preferred

Name

Magnesium tanshinoate B

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-339-215

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-339-215

Role

alias

Source

SymMap_v2

Preferred

Name

Monardic acid B

Role

alias

Source

itcmdb_public

Preferred

Name

Monardic acid B

Role

alias

Source

HERB_v2

Preferred

Name

Monomethyl lithospermate B

Role

alias

Source

HERB_v2

Preferred

Name

Monomethyl lithospermate B

Role

alias

Source

SymMap_v2

Preferred

Name

Monomethyl lithospermate B

Role

alias

Source

TCMBank

Preferred

Name

Monomethyl lithospermate B

Role

alias

Source

itcmdb_public

Preferred

Name

NS00125364

Role

alias

Source

HERB_v2

Preferred

Name

NS00125364

Role

alias

Source

itcmdb_public

Preferred

Name

Salvianolic acid B

Role

alias

Source

itcmdb_public

Preferred

Name

Salvianolic acid B

Role

alias

Source

HERB_v2

Preferred

Name

Salvianolicacid B

Role

alias

Source

TCMBank

Preferred

Name

UNII-8V4R1E4C5Y

Role

alias

Source

TCMBank

Preferred

Name

UNII-C1GQ844199

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-C1GQ844199

Role

alias

Source

HERB_v2

Preferred

Name

lithospermic acid B

Role

alias

Source

TCMBank

Preferred

Name

magnesium (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-oxido-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoate

Role

alias

Source

TCMBank

Preferred

Name

magnesium 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)-1-oxido-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoate

Role

alias

Source

TCMBank

Preferred

Name

magnesium 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)-1-oxido-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoate

Role

alias

Source

SymMap_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Danfensuan BDanshensuan BLithospermate BLithospermic Acid BMagnesium Lithospermate BSalvianolic Acid B丹参丹蔘DAN SHENDanshen(2R)-2-({(2E)-3-[(2S,3S)-3-{[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid(2R)-2-[(2S,3S)-4-[(E)-3-[(1R)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxoethoxy]-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-yl]-oxomethoxy]propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxo-propan-2-yl]oxy-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-yl]carbonyloxy]propanoic acid115939-25-8121521-90-2122021-74-32-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate4-{(E)-2-[1-Carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid 2-carboxy-3-(3,4-dihydroxy-phenyl)-propyl ester83415-79-68V4R1E4C5YAC-6072AC1O5P3GAC1OCF6VAIDS-085661AIDS-096006AKOS015965155AKOS040744701ANUBYMNVOPVATP-OAZHBLANSA-LBC216312BDBM50414251C1GQ844199CHEMBL1615434CHEMBL39993DA-55175Dan Shen Suan BFS-7006Lithospermic acid B magnesium saltMagnesiumMagnesium salvianolate BMagnesium tanshinoate BMolPort-039-339-215Monardic acid BMonomethyl lithospermate BNS00125364Salvianolicacid BUNII-8V4R1E4C5YUNII-C1GQ844199magnesium (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-oxido-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoatemagnesium 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)-1-oxido-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoate

Cross References

Trusted external identifiers retained for this final record.

Cas

115939-25-8121521-90-283415-79-6

Herb

HBIN022651HBIN033408HBIN033410HBIN034208HBIN042844HBIN042901

Npass

NPC186100NPC216403NPC87517

Tcmid

129181292013363191872316833465350184630

Tcmsp

MOL007060MOL007074

Sym Map

SMIT00673SMIT08570SMIT14891SMIT16325SMIT16326SMIT16408SMIT17548SMIT23302SMIT26598

Tcm Id

115401154112901706220652238302921

Pub Chem

1018221271162908411917712213038712408105413991587139915891547308034535815250914802523199455316299643813564498556451084691823492132738

Tcmbank

TCMBANKIN001443TCMBANKIN016884TCMBANKIN033197TCMBANKIN036788TCMBANKIN038702TCMBANKIN043836TCMBANKIN054330TCMBANKIN056378

Etcm Ingredient

Lithospermate Blithospermic acid B

Itcmdb Generated

ITX-INGREDIENT-27A4A5C3FD65ITX-INGREDIENT-29DE4C5D8692ITX-INGREDIENT-6B444822136AITX-INGREDIENT-8AF24A17245DITX-INGREDIENT-8F31A01FC137ITX-INGREDIENT-A0B984ABE532ITX-INGREDIENT-DEDCD6006398

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsBlood ingredients,Other ingredients,Metabolic ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10-5+;InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1

Mol Wt

718.6200000000005740.9090000000003

Smiles

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)OC1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]c1(O[H])c(O[H])c([H])c([C@]2([H])[C@@]([H])(C(=O)O[C@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])C(=O)O[H])c(c(\C([H])=C([H])\C(=O)O[C@]([H])(C([H])([H])c4c([H])c([H])c(O[H])c(O[H])c4[H])C(=O) O[H])c([H])c([H])c5O[H])c5O2)c([H])c1[H]c1(O[H])c([H])c([H])c([C@]2([H])[C@@]([H])(C(=O)O[C@@](C(O)=O)([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])c(c(C([H])([H])C([H])([H])C(=O)O[C@](C(O)=O)([H])C([H])([H])c4c([H])c(O[H])c(O[H])c([H]) c4[H])c([H])c([H])c5O[H])c5O2)c([H])c1O[H].[Mg]

37 Flag

C Count

3637

Mol Log P

0.28429999999999893.334500000000004

N Count

O Count

1516

P Count

S Count

Version

v1,v2v2

In Ch Ikey

ANUBYMNVOPVATP-OAZHBLANSA-LSNKFFCBZYFGCQN-VWUOOIFGSA-N

Ob Score

3.0136793.0136790573.014

Suppress

Tcm Name

丹参丹蔘

Tcm Name2

DAN SHEN

Mol2 Path

/TCM_database/2003_3d_all/1904.mol2/TCM_database/2003_3d_all/4948.mol2/TCM_database/2007_3d_all/12926.mol2/TCM_database/2007_3d_all/13370.mol2/TCM_database/2007_3d_all/19202.mol2

Reference

2, 90049335350660, 5508724

Num Hdonors

Tcm Name En

Danshen

Num H Donors

109

Drug Likeness

0.0440.058

Num Hacceptors

1416

Isomeric Smiles

C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O

Molecule Weight

718.66

Num H Acceptors

1516

Canonical Smiles

Herb Alias Names

122021-74-3Magnesium lithospermate BMonomethyl lithospermate BMagnesium2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoateAKOS040744701FS-7006DA-55175NS00125364

Molecular Weight

716.170742.140

Molecular Volume

438442450

Molecular Weight

388.41718.6 g/mol718.61740.9 g/mol

Molecule Formula

C36H29O16|C36H30O16|C36H32O16C36H30O16

Molecular Formula

C36H30MgO16C37H32O15

Molecular Formula

C36H28MgO16C36H30O16C36H32MgO16

Molecular Formula

C36H28MgO16C36H30O16

Num Rotatable Bonds

Molecular Polar Surface Area

269278281

Fda Maximum Daily Dose (Fdamdd)

0.0620.071

Quantitative Estimate Of Drug Likeness（Qed）

0.0580.074