IngredientID 18905

Eupatolin

C23H24O12

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18905
Core Entity Id: 24192
Source Entity Count: 1
Preferred Name: Eupatolin
Name En
Pubchem Id: 22524218
Smiles Canonical: CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Formula: C23H24O12
Molecular Weight: 492.4330
Inchikey: NVZCGVLCUJLTSA-BOCAMIPNSA-N
Inchi: InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O
Cas Id
Ob Score: 1.0748
Mol Logp: 0.8003
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Eupatolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Eupatolin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Eupatolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Eupatolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Eupatolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

29725-50-6

Role

alias

Source

itcmdb_public

Preferred

Name

29725-50-6

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12112925

Role

alias

Source

TCMBank

Preferred

Name

RE3LW4CY9C

Role

alias

Source

HERB_v2

Preferred

Name

RE3LW4CY9C

Role

alias

Source

itcmdb_public

Preferred

Name

eupatolin

Role

alias

Source

TCMBank

Preferred

Name

eupatolitin 3-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

eupatolitin 3-O-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one29725-50-64H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-LMPK12112925RE3LW4CY9Ceupatolitin 3-O-rhamnoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026150

Npass

NPC4402

Tcmid

7586

Tcmsp

MOL000594

Sym Map

SMIT03152SMIT15357

Pub Chem

22524218442598155317290

Tcmbank

TCMBANKIN031451

Etcm Ingredient

Eupatolin

Itcmdb Generated

ITX-INGREDIENT-F2BE1820696D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1

Mol Wt

492.4330000000002

Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O

Mol Log P

0.8002999999999996

Version

v1,v2

In Ch Ikey

NVZCGVLCUJLTSA-BOCAMIPNSA-N

Ob Score

1.0748127261.0748131.075

Suppress

Num Hdonors

Drug Likeness

0.275

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O

Molecule Weight

492.47

Canonical Smiles

CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O

Herb Alias Names

29725-50-6eupatolitin 3-O-rhamnosideRE3LW4CY9C2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-

Molecular Weight

492.130

Molecular Weight

492.4 g/mol

Molecule Formula

C23H24O12

Molecular Formula

C23H24O12

Molecular Formula

C23H24O12

Molecular Formula

C23H24O12

Num Rotatable Bonds

Link Ingredient Id

3152.0

Fda Maximum Daily Dose (Fdamdd)

0.031

Quantitative Estimate Of Drug Likeness（Qed）

0.275