IngredientID 17287

Dimethyllithospermate

C29H26O12

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Herb: 2Ingredient: 1Target: 6Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17287
Core Entity Id: 22384
Source Entity Count: 1
Preferred Name: Dimethyllithospermate
Name En
Pubchem Id: 70688393
Smiles Canonical: COC(=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: C29H26O12
Molecular Weight: 566.5150
Inchikey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Inchi: InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1
Isomeric Smiles: COC(=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
Cas Id
Ob Score: 2.6610
Mol Logp: 2.9456
Num H Donors: 5
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.1160
Polar Surface Area: 189.0000
Molecular Volume: 353.0000
Alogp: 4.0000

Names

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

Name

Dimethyl lithospermate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dimethyllithospermate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dimethyllithospermate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dimethyllithospermate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dimethyllithospermate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

54844-34-7

Role

alias

Source

itcmdb_public

Preferred

Name

54844-34-7

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50386894

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50386894

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2048505

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2048505

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl Lithospermate

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl Lithospermate

Role

alias

Source

HERB_v2

Preferred

Name

Dimethyl lithospermic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Dimethyl lithospermic acid

Role

alias

Source

HERB_v2

Preferred

Name

dimethyl lithospermate

Role

alias

Source

TCMBank

Preferred

Name

methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy-3-oxoprop-1-enyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy-3-oxoprop-1-enyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

litherospermic acid dimethyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

丹蔘(鼠尾草)

Role

TCM_name

Source

TCMBank

Preferred

Name

Salvia spp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Dimethyl lithospermate54844-34-7BDBM50386894CHEMBL2048505Dimethyl lithospermic acidmethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy-3-oxoprop-1-enyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylatelitherospermic acid dimethyl ester丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024068

Npass

NPC134047

Tcmid

6364

Tcmsp

MOL007104

Sym Map

SMIT08607

Pub Chem

70688393

Tcmbank

TCMBANKIN003854TCMBANKIN029299

Etcm Ingredient

Dimethyl lithospermatelitherospermic acid dimethyl ester

Itcmdb Generated

ITX-INGREDIENT-132B0DBFA50EITX-INGREDIENT-29AF5D284FF1ITX-INGREDIENT-36850CAF3B4C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1

Mol Wt

566.5150000000004

Smiles

COC(=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

2.945600000000003

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

YAXTXMBBIHBGPZ-ZBBBDWFHSA-N

Ob Score

2.6612.6612212.661221356

Suppress

Tcm Name

丹蔘(鼠尾草)

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/litherospermic acid dimethyl ester.mol2

Num Hdonors

Tcm Name En

Salvia spp

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Num H Donors

Drug Likeness

0.116

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Isomeric Smiles

COC(=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

566.55

Num H Acceptors

Canonical Smiles

COC(=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

Herb Alias Names

Dimethyl LithospermateCHEMBL2048505methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy-3-oxoprop-1-enyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylatemethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylateDimethyl lithospermic acidBDBM5038689454844-34-7

Molecular Weight

566.140

Molecular Volume

353

Molecular Weight

566.5 g/mol

Molecular Formula

C29H26O12

Molecular Formula

C29H26O12

Molecular Formula

C29H26O12

Num Rotatable Bonds

Molecular Polar Surface Area

189

Fda Maximum Daily Dose (Fdamdd)

0.321

Quantitative Estimate Of Drug Likeness（Qed）

0.116