IngredientID 5196

Isomucronulatol

C17H18O5

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Herb: 5Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5196
Core Entity Id: 8963
Source Entity Count: 1
Preferred Name: Isomucronulatol
Name En
Pubchem Id: 10380176
Smiles Canonical: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC
Molecular Formula: C17H18O5
Molecular Weight: 302.3260
Inchikey: NQRBAPDEZYMKFL-NSHDSACASA-N
Inchi: InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
Isomeric Smiles: COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC
Cas Id: 64474-51-7
Ob Score: 67.6670
Mol Logp: 2.8337
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.9120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(3R)-3-(2-Hydroxy-3,4-Dimethoxyphenyl)Chroman-7-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3r)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3r)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Iso-Mucronulatol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isomucronulatol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isomucronulatol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isomucronulatol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isomucronulatol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

蒙古黄芪

Role

TCM_name

Source

TCMBank

Preferred

Name

MENG GU HUANG QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Mongolian Milkvetch

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R)-3-(2-hydroxy-3,4-dimethoxy-phenyl)chroman-7-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-7-chromanol

Role

alias

Source

TCMBank

Preferred

Name

(3r)-7,2'-dihydroxy-3',4'-dimethoxyisoflavan

Role

alias

Source

HERB_v2

Preferred

Name

(3r)-7,2'-dihydroxy-3',4'-dimethoxyisoflavan

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-3-(2-Hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-3-(2-Hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-Isomucronulatol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Isomucronulatol

Role

alias

Source

itcmdb_public

Preferred

Name

2',7-dihydroxy-3',4'-dimethoxyisoflavan

Role

alias

Source

HERB_v2

Preferred

Name

2',7-dihydroxy-3',4'-dimethoxyisoflavan

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-,(3R)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-,(3R)-

Role

alias

Source

HERB_v2

Preferred

Name

3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

52250-35-8

Role

alias

Source

HERB_v2

Preferred

Name

52250-35-8

Role

alias

Source

itcmdb_public

Preferred

Name

64474-51-7

Role

alias

Source

HERB_v2

Preferred

Name

64474-51-7

Role

alias

Source

itcmdb_public

Preferred

Name

7,2'-Dihydroxy-3',4'-dimethoxyisoflavan

Role

alias

Source

HERB_v2

Preferred

Name

7,2'-Dihydroxy-3',4'-dimethoxyisoflavan

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763756

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763756

Role

alias

Source

HERB_v2

Preferred

Name

Astraisoflavan

Role

alias

Source

HERB_v2

Preferred

Name

Astraisoflavan

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30345153

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30345153

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2495A

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2495A

Role

alias

Source

HERB_v2

Preferred

Name

MFCD08061494

Role

alias

Source

HERB_v2

Preferred

Name

MFCD08061494

Role

alias

Source

itcmdb_public

Preferred

Name

TS-10179

Role

alias

Source

HERB_v2

Preferred

Name

TS-10179

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R)-3-(2-Hydroxy-3,4-Dimethoxyphenyl)Chroman-7-OlIso-Mucronulatol蒙古黄芪MENG GU HUANG QIMongolian Milkvetch(3R)-3-(2-hydroxy-3,4-dimethoxy-phenyl)chroman-7-ol(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-7-chromanol(3r)-7,2'-dihydroxy-3',4'-dimethoxyisoflavan(R)-3-(2-Hydroxy-3,4-dimethoxyphenyl)chroman-7-ol(R)-Isomucronulatol2',7-dihydroxy-3',4'-dimethoxyisoflavan2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-,(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol52250-35-864474-51-77,2'-Dihydroxy-3',4'-dimethoxyisoflavanAKOS040763756AstraisoflavanDTXSID30345153HY-N2495AMFCD08061494TS-10179

Cross References

Trusted external identifiers retained for this final record.

Cas

64474-51-7

Herb

HBIN009497HBIN030954

Npass

NPC102832NPC239368

Tcmid

1154136661

Tcmsp

MOL000438

Sym Map

SMIT03040SMIT24630

Tcm Id

3388

Pub Chem

10380176602152

Tcmbank

TCMBANKIN026288TCMBANKIN038328

Etcm Ingredient

(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-olIsomucronulatol

Itcmdb Generated

ITX-INGREDIENT-0F2BCD476CC2ITX-INGREDIENT-54C21A225D61ITX-INGREDIENT-8685F492B1ABITX-INGREDIENT-CDA3F8BF4085

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m0/s1

Mol Wt

302.326

Cas Id

64474-51-7

Mol Log P

2.833700000000001

Version

v1,v2v2

In Ch Ikey

NQRBAPDEZYMKFL-NSHDSACASA-NNQRBAPDEZYMKFL-UHFFFAOYSA-N

Ob Score

67.66767.66747967.66747949

Suppress

Tcm Name

蒙古黄芪

Tcm Name2

MENG GU HUANG QI

Mol2 Path

/TCM_database/2007_3d_all/11544.mol2

Reference

660, 5484

Num Hdonors

Tcm Name En

Mongolian Milkvetch

Drug Likeness

0.912

Num Hacceptors

Isomeric Smiles

COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OCCOC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC

Molecule Weight

302.35

Canonical Smiles

COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC

Herb Alias Names

(R)-Isomucronulatol64474-51-7(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-,(3R)-(R)-3-(2-Hydroxy-3,4-dimethoxyphenyl)chroman-7-ol(3r)-7,2'-dihydroxy-3',4'-dimethoxyisoflavanHY-N2495AMFCD08061494AKOS040763756TS-10179

Molecular Weight

302.120

Molecular Weight

302.32

Molecular Formula

C17H18O5

Molecular Formula

C17H18O5

Molecular Formula

C17H18O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.8070.952

Quantitative Estimate Of Drug Likeness（Qed）

0.912