IngredientID 25852

Melitricacid a

C27H22O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25852
Core Entity Id: 31928
Source Entity Count: 1
Preferred Name: Melitricacid a
Name En
Pubchem Id: 10459878
Smiles Canonical: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC(=CC3=CC(=C(C=C3)O)O)C(=O)O)O)O)O
Molecular Formula: C27H22O12
Molecular Weight: 538.4610
Inchikey: MZSGWZGPESCJAN-JKXXRSRDSA-N
Inchi: InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-
Isomeric Smiles: C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O
Cas Id: 153765-45-8
Ob Score
Mol Logp: 2.9714
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 10
Drug Likeness: 0.0860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Melitric acid A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Melitricacid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Melitricacid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

要用丹参

Role

TCM_name

Source

TCMBank

Preferred

Name

YAO YONG DAN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Medicinal Sage

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2Z)-2-(4-((1E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

(2Z)-2-(4-((1E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(2Z)-2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2Z)-2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

153765-45-8

Role

alias

Source

HERB_v2

Preferred

Name

153765-45-8

Role

alias

Source

itcmdb_public

Preferred

Name

2-((E)-3-(4-((Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy)-3-hydroxyphenyl)prop-2-enoyl)oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Melitric acid A

Role

alias

Source

itcmdb_public

Preferred

Name

Melitric acid A

Role

alias

Source

HERB_v2

Preferred

Name

Schizotenuin E

Role

alias

Source

HERB_v2

Preferred

Name

Schizotenuin E

Role

alias

Source

itcmdb_public

Preferred

Name

melitric acid a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Melitric acid A要用丹参YAO YONG DAN SHENMedicinal Sage(2Z)-2-(4-((1E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2Z)-2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid153765-45-82-((E)-3-(4-((Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy)-3-hydroxyphenyl)prop-2-enoyl)oxy-3-(3,4-dihydroxyphenyl)propanoic acid2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acidSchizotenuin E

Cross References

Trusted external identifiers retained for this final record.

Cas

153765-45-8

Herb

HBIN034724

Npass

NPC255617

Tcmid

13702

Tcm Id

2768

Pub Chem

10459878

Tcmbank

TCMBANKIN009170TCMBANKIN033701

Itcmdb Generated

ITX-INGREDIENT-C1D5160286AE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-

Mol Wt

538.4610000000004

Cas Id

153765-45-8

Smiles

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC(=CC3=CC(=C(C=C3)O)O)C(=O)O)O)O)O

Mol Log P

2.971400000000003

In Ch Ikey

MZSGWZGPESCJAN-JKXXRSRDSA-N

Tcm Name

要用丹参

Tcm Name2

YAO YONG DAN SHEN

Mol2 Path

/TCM_database/2007_3d_all/13709.mol2

Reference

2388

Num Hdonors

Tcm Name En

Medicinal Sage

Drug Likeness

0.086

Num Hacceptors

Isomeric Smiles

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O

Canonical Smiles

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC(=CC3=CC(=C(C=C3)O)O)C(=O)O)O)O)O

Herb Alias Names

Melitric acid ASchizotenuin E(2Z)-2-(4-((1E)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-hydroxyphenoxy)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2Z)-2-{4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoate153765-45-82-((E)-3-(4-((Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy)-3-hydroxyphenyl)prop-2-enoyl)oxy-3-(3,4-dihydroxyphenyl)propanoic acid2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid(2Z)-2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

Molecular Weight

538.46

Molecular Formula

C27H22O12

Molecular Formula

C27H22O12

Num Rotatable Bonds