IngredientID 5651

Macranthoin f

C26H26O12

Relationship Network

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Herb: 7Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5651
Core Entity Id: 9470
Source Entity Count: 1
Preferred Name: Macranthoin f
Name En
Pubchem Id: 10052718
Smiles Canonical: COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
Molecular Formula: C26H26O12
Molecular Weight: 530.4820
Inchikey: PKJBSZTYNDRXEQ-GMGOHGFSSA-N
Inchi: InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+
Isomeric Smiles: COC(=O)C1(CC(C(C(C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Cas Id
Ob Score: 1.7050
Mol Logp: 1.1180
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.1290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3,4-Di-O-Caffeoylquinic Acid Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,4-Di-O-caffeoylquinic acid methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,4-di-O-caffeoylquinic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,4-di-o-caffeoylquinic acid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,4-di-o-caffeoylquinic acid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4,5-Di-O-Caffeoylquinic Acid Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4,5-di-O-caffeoylquinic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4,5-di-o-caffeoylquinic acid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4,5-di-o-caffeoylquinic acid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-dicaffeoylquinic acid methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Macranthoin F

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Macranthoin F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Macranthoin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Macranthoin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

macranthoin F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

全缘叶特萨菊

Role

TCM_name

Source

TCMBank

Preferred

Name

灰毡毛忍冬

Role

TCM_name

Source

TCMBank

Preferred

Name

HUI ZHAN MAO REN DONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

QUAN YUAN YE TE SA JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeflower-like Honeysuckle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

114637-83-1

Role

alias

Source

HERB_v2

Preferred

Name

114637-83-1

Role

alias

Source

itcmdb_public

Preferred

Name

188742-80-5

Role

alias

Source

HERB_v2

Preferred

Name

188742-80-5

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Di-O-caffeoyl quinic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Di-O-caffeoyl quinic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

3,4-O-Dicaffeoylquinic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-O-Dicaffeoylquinic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

3,4-O-TRANS-CAFFEOYLQUINIC ACID METHYL ESTER

Role

alias

Source

HERB_v2

Preferred

Name

3,4-O-TRANS-CAFFEOYLQUINIC ACID METHYL ESTER

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-di-o-caffeoylquinicacid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

4,5-O-Dicaffeoyl quinic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

4,5-O-Dicaffeoyl quinic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

4,5-di-O-caffeoylquinic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

6-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,4-dihydroxy-4-(methoxycarbonyl)cyclohexyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

6-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,4-dihydroxy-4-(methoxycarbonyl)cyclohexyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761060

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761060

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761130

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761130

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50455381

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50455381

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229159

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:229159

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464371

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464371

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL516541

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL516541

Role

alias

Source

HERB_v2

Preferred

Name

FS-7143

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7143

Role

alias

Source

HERB_v2

Preferred

Name

FS-7145

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7145

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12305

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12305

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8448

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8448

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1R,3R,4S,5R)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 3,4-di-O-Caffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 3,4-di-O-Caffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

macranthoin f

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3,4-Di-O-Caffeoylquinic Acid Methyl Ester4,5-Di-O-Caffeoylquinic Acid Methyl Ester4-dicaffeoylquinic acid methyl ester全缘叶特萨菊灰毡毛忍冬HUI ZHAN MAO REN DONGQUAN YUAN YE TE SA JULargeflower-like Honeysuckle114637-83-1188742-80-53,4-Di-O-caffeoyl quinic acid methyl ester3,4-O-Dicaffeoylquinic acid methyl ester3,4-O-TRANS-CAFFEOYLQUINIC ACID METHYL ESTER3,4-di-o-caffeoylquinicacid methyl ester4,5-O-Dicaffeoyl quinic acid methyl ester6-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,4-dihydroxy-4-(methoxycarbonyl)cyclohexyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoateAKOS040761060AKOS040761130BDBM50455381CHEBI:229159CHEMBL464371CHEMBL516541FS-7143FS-7145HY-N12305HY-N8448Methyl (1R,3R,4S,5R)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylateMethyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylateMethyl 3,4-di-O-Caffeoylquinic acidmethyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylatemethyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylatemethyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN007462HBIN010034HBIN010326HBIN034106

Npass

NPC112744NPC192831NPC277315

Tcmid

132933745442167421685414

Tcmsp

MOL003075MOL003077MOL008133

Sym Map

SMIT05209SMIT05211SMIT09461SMIT16393

Pub Chem

10052718103922184608925319160

Tcmbank

TCMBANKIN048339TCMBANKIN056421TCMBANKIN061399

Etcm Ingredient

3,4-di-O-caffeoylquinic acid methyl ester4,5-di-O-caffeoylquinic acid methyl estermacranthoin F

Itcmdb Generated

ITX-INGREDIENT-305E98F72D79ITX-INGREDIENT-443257BF2BA9ITX-INGREDIENT-4D03AD3E0E33ITX-INGREDIENT-82330BF766FFITX-INGREDIENT-8240886A6CEEITX-INGREDIENT-B340B70D8A5DITX-INGREDIENT-C4CE96646F28ITX-INGREDIENT-DA76BE1B07E2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1

Mol Wt

530.4820000000003

Smiles

COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OO(C(=O)[C@@]1(C([H])([H])[C@]([H])(OC(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])=O)[C@@]([H])(OC(\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H])=O)[C@]([H])(O[H])C1([H])[H])O[H])C([H])([H])[H ]

Mol Log P

1.117999999999999

Version

v1,v2

In Ch Ikey

PKJBSZTYNDRXEQ-GMGOHGFSSA-NPKJBSZTYNDRXEQ-KBXRYBNXSA-NPKJBSZTYNDRXEQ-VOHNXBSUSA-N

Ob Score

1.7051.705112351.705112;1.7273691.7271.727368517

Suppress

Tcm Name

全缘叶特萨菊灰毡毛忍冬

Tcm Name2

HUI ZHAN MAO REN DONGQUAN YUAN YE TE SA JU

Mol2 Path

/TCM_database/2003_3d_all/5076.mol2/TCM_database/2007_3d_all/05415.mol2

Reference

3113924, 4184

Num Hdonors

Tcm Name En

Largeflower-like Honeysuckle

Drug Likeness

0.129

Num Hacceptors

Isomeric Smiles

COC(=O)C1(CC(C(C(C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OCOC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O

Molecule Weight

530.52

Canonical Smiles

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

Herb Alias Names

114637-83-1CHEMBL464371methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate3,4-Di-O-caffeoyl quinic acid methyl esterHY-N8448BDBM50455381AKOS040761060FS-71433,4-O-Dicaffeoylquinic acid methyl ester

Molecular Weight

530.140

Molecular Weight

530.52 g/mol

Molecular Formula

C26H26O12

Molecular Formula

C26H26O12

Molecular Formula

C26H26O12

Num Rotatable Bonds

Link Ingredient Id

9461.0

Fda Maximum Daily Dose (Fdamdd)

0.7010.7050.769

Quantitative Estimate Of Drug Likeness（Qed）

0.129