IngredientID 12882

Boehmenan

C40H40O12

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12882
Core Entity Id: 17489
Source Entity Count: 1
Preferred Name: Boehmenan
Name En
Pubchem Id: 5274624
Smiles Canonical: COC1=CC(=CC2=C1OC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)C=CC5=CC(=C(C=C5)O)OC
Molecular Formula: C40H40O12
Molecular Weight: 712.7480
Inchikey: OVFZHMPISOASDF-CIQYAKOOSA-N
Inchi: InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1
Isomeric Smiles: COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC
Cas Id
Ob Score
Mol Logp: 6.5009
Num H Donors: 3
Num H Acceptors: 12
Num Rotatable Bonds: 15
Drug Likeness: 0.0700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Boehmenan

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Boehmenan

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Boehmenan

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Boehmenan

Role

preferred

Source

TCMBank

Preferred

Yes

Name

赤麻

Role

TCM_name

Source

TCMBank

Preferred

Name

CHI MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tricuspidate Falsenettle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-((3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-((3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

57296-22-7

Role

alias

Source

HERB_v2

Preferred

Name

57296-22-7

Role

alias

Source

itcmdb_public

Preferred

Name

Boehmenan D

Role

alias

Source

HERB_v2

Preferred

Name

Boehmenan D

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3589242

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3589242

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2946

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2946

Role

alias

Source

HERB_v2

Preferred

Name

pyl ester, (2E)-

Role

alias

Source

itcmdb_public

Preferred

Name

pyl ester, (2E)-

Role

alias

Source

HERB_v2

Preferred

Name

3',4',5,9,9'-pentahydroxy-4,7'-epoxylignan; (7'r,8's)-form,3',5-di-me ether,9,9'-bis-o-(4-hydroxy-3-methoxycinnamoyl)(e,e-)

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

赤麻CHI MATricuspidate Falsenettle((2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-((3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate57296-22-7Boehmenan DCHEMBL3589242HY-N2946pyl ester, (2E)-3',4',5,9,9'-pentahydroxy-4,7'-epoxylignan; (7'r,8's)-form,3',5-di-me ether,9,9'-bis-o-(4-hydroxy-3-methoxycinnamoyl)(e,e-)

Cross References

Trusted external identifiers retained for this final record.

Cas

57296-22-7

Herb

HBIN018699HBIN007280

Npass

NPC317628

Tcmid

2527

Tcm Id

8309

Pub Chem

527462470698204

Tcmbank

TCMBANKIN043638TCMBANKIN011584

Etcm Ingredient

Boehmenan

Itcmdb Generated

ITX-INGREDIENT-564A139F741F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1

Mol Wt

712.7480000000003

Mol Log P

6.500900000000009

In Ch Ikey

OVFZHMPISOASDF-CIQYAKOOSA-N

Tcm Name

赤麻

Tcm Name2

CHI MA

Mol2 Path

/TCM_database/2007_3d_all/02527.mol2

Reference

660, 1521, 2529

Num Hdonors

Tcm Name En

Tricuspidate Falsenettle

Drug Likeness

0.07

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC

Canonical Smiles

COC1=CC(=CC2=C1OC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)C=CC5=CC(=C(C=C5)O)OC

Herb Alias Names

57296-22-7Boehmenan D3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate((2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-((3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid[(2R,3S)-2-(4-Hydroxy-3-methoxyphenyl)-5-(3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid3-((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatepyl ester, (2E)-CHEMBL3589242HY-N2946

Molecular Weight

712.250

Molecular Weight

712.7 g/mol

Molecular Formula

C40H40O12

Molecular Formula

C40H40O12

Molecular Formula

C40H40O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.925

Quantitative Estimate Of Drug Likeness（Qed）

0.070