IngredientID 2668

Ethyl lithospermate

C30H28O12

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2668
Core Entity Id: 6153
Source Entity Count: 1
Preferred Name: Ethyl lithospermate
Name En
Pubchem Id: 11592305
Smiles Canonical: CCOC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O
Molecular Formula: C30H28O12
Molecular Weight: 580.5420
Inchikey: JUFYZLWTPPZFMH-JTOFGFGCSA-N
Inchi: InChI=1S/C30H28O12/c1-3-40-30(38)26-25-16(5-10-20(33)28(25)42-27(26)17-6-9-19(32)22(35)14-17)7-11-24(36)41-23(29(37)39-2)13-15-4-8-18(31)21(34)12-15/h4-12,14,23,26-27,31-35H,3,13H2,1-2H3/b11-7+/t23-,26+,27-/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)CCC2=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
Cas Id: 122021-74-3
Ob Score: 26.3680
Mol Logp: 3.2539
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 13
Drug Likeness: 0.0710
Polar Surface Area: 200.0000
Molecular Volume: 348.0000
Alogp: 4.0000

Names

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

Name

(2S)-2-[(2S,3S)-4-[3-[(1R)-1-(3,4-Dihydroxybenzyl)-2-Hydroxy-2-Keto-Ethoxy]-3-Keto-Propyl]-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propionic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ethyl Lithospermate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S)-2-[(2S,3S)-4-[3-[(1R)-1-(3,4-Dihydroxybenzyl)-2-Hydroxy-2-Keto-Ethoxy]-3-Keto-Propyl]-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propionic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

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

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2s)-2-[(2s,3s)-4-[3-[(1r)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-propyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2s)-2-[(2s,3s)-4-[3-[(1r)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-propyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ethyl Lithospermate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ethyl lithospermate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ethyl lithospermate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ethyl lithospermate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ethyl lithospermate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-2-[(2S,3S)-4-[3-[(1R)-1-(3,4-Dihydroxybenzyl)-2-Hydroxy-2-Keto-Ethoxy]-3-Keto-Propyl]-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propionic Acid(2S)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]-3-oxo-propyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-propanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxopropyl]-7-hydroxy2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxoethoxy]-3-oxopropyl]-7-hydroxy-2,3-dihydrobenzofuran-3-yl]-oxomethoxy]propanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-4-[3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxo-propan-2-yl]oxy-3-oxo-propyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-yl]carbonyloxy]propanoic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

122021-74-3

Herb

HBIN006576HBIN025945

Npass

NPC309339

Tcmid

7456

Tcmsp

MOL007106MOL008837

Sym Map

SMIT08608SMIT10057

Pub Chem

115923055319055

Tcmbank

TCMBANKIN034015TCMBANKIN042191

Etcm Ingredient

ethyl lithospermate

Itcmdb Generated

ITX-INGREDIENT-630E8CA208EF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H28O12/c1-3-40-30(38)26-25-16(5-10-20(33)28(25)42-27(26)17-6-9-19(32)22(35)14-17)7-11-24(36)41-23(29(37)39-2)13-15-4-8-18(31)21(34)12-15/h4-12,14,23,26-27,31-35H,3,13H2,1-2H3/b11-7+/t23-,26+,27-/m1/s1InChI=1S/C36H32O16/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/h1-4,6-9,11-12,15,27-28,31-32,37-43H,5,10,13-14H2,(H,45,46)(H,47,48)/t27-,28+,31+,32-/m1/s1

Mol Wt

580.5420000000004720.6360000000004

Cas Id

122021-74-3

Smiles

CCOC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O

37 Flag

C Count

Mol Log P

3.2539000000000043.335700000000005

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JUFYZLWTPPZFMH-JTOFGFGCSA-NMONRRGJOOZMWNB-VDOWOWKESA-N

Ob Score

26.36826.3681706126.3681713.0136653.0136651783.014

Suppress

Mol2 Path

/TCM_database/2007_3d_all/07457.mol2

Reference

4533

Num Hdonors

Num H Donors

Drug Likeness

0.0710.108

Num Hacceptors

1214

Isomeric Smiles

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)CCC2=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)OCCOC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O

Molecule Weight

502.55718.66

Num H Acceptors

Canonical Smiles

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)CCC2=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)OCCOC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O

Molecular Weight

580.160

Molecular Volume

348

Molecular Weight

502.55718.66

Molecular Formula

C30H28O12

Molecular Formula

C30H28O12C36H32O16

Num Rotatable Bonds

139

Num Rotatable Bonds

Molecular Polar Surface Area

200

Fda Maximum Daily Dose (Fdamdd)

0.918

Quantitative Estimate Of Drug Likeness（Qed）

0.140