IngredientID 7239

(5s,6r,7r,8r)-goniotriol

C13H14O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7239
Core Entity Id: 11228
Source Entity Count: 1
Preferred Name: (5s,6r,7r,8r)-goniotriol
Name En
Pubchem Id: 125950
Smiles Canonical: C1=CC=C(C=C1)C(C(C2C(C=CC(=O)O2)O)O)O
Molecular Formula: C13H14O5
Molecular Weight: 250.2500
Inchikey: AWCDBKHWVKLXEE-WKSBVSIWSA-N
Inchi: InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11+,12+,13+/m0/s1
Isomeric Smiles: C1=CC=C(C=C1)[C@H]([C@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O
Cas Id
Ob Score
Mol Logp: -0.0766
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.6530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(5S,6R,7R,8R)-Goniotriol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(5s,6r,7r,8r)-goniotriol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(5s,6r,7r,8r)-goniotriol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(5s,6r,7r,8r)-goniotriol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Goniotriol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-2-one, 6-(1,2-dihydroxy-2-phenylethyl)-5,6-dihydro-5-hydroxy-, (5S-(5alpha,6alpha(1S*,2S*)))-

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-2-one, 6-(1,2-dihydroxy-2-phenylethyl)-5,6-dihydro-5-hydroxy-, (5S-(5alpha,6alpha(1S*,2S*)))-

Role

alias

Source

itcmdb_public

Preferred

Name

6-(7,8-Dihydro-7,8-dihydroxystyryl)-5,6-dihydro-5-hydroxy-2-pyrone

Role

alias

Source

HERB_v2

Preferred

Name

6-(7,8-Dihydro-7,8-dihydroxystyryl)-5,6-dihydro-5-hydroxy-2-pyrone

Role

alias

Source

itcmdb_public

Preferred

Name

96405-62-8

Role

alias

Source

HERB_v2

Preferred

Name

96405-62-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL482598

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL482598

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501317251

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501317251

Role

alias

Source

itcmdb_public

Preferred

Name

Goniotriol

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3969

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3969

Role

alias

Source

itcmdb_public

Preferred

Name

(5S,6R,7S,8S)-Goniotriol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(5s,6r,7s,8s)-goniotriol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

台湾哥纳香

Role

TCM_name

Source

TCMBank

Preferred

Name

TAI WAN GE NA XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Taiwan Goniothalamus

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Goniotriol(2R,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one2H-Pyran-2-one, 6-(1,2-dihydroxy-2-phenylethyl)-5,6-dihydro-5-hydroxy-, (5S-(5alpha,6alpha(1S*,2S*)))-6-(7,8-Dihydro-7,8-dihydroxystyryl)-5,6-dihydro-5-hydroxy-2-pyrone96405-62-8CHEMBL482598DTXSID501317251GoniotriolHY-N3969(5S,6R,7S,8S)-Goniotriol台湾哥纳香TAI WAN GE NA XIANGTaiwan Goniothalamus

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011935HBIN011941

Npass

NPC37115NPC91815

Tcmid

89488949

Pub Chem

12595026496963

Tcmbank

TCMBANKIN045918TCMBANKIN040083

Etcm Ingredient

(5S,6R,7R,8R)-Goniotriol(5S,6R,7S,8S)-Goniotriol

Itcmdb Generated

ITX-INGREDIENT-1909FFBDC71FITX-INGREDIENT-50C07F81979E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11+,12+,13+/m0/s1

Mol Wt

250.25

Smiles

C1=CC=C(C=C1)C(C(C2C(C=CC(=O)O2)O)O)O

Mol Log P

-0.07660000000000006

In Ch Ikey

AWCDBKHWVKLXEE-WKSBVSIWSA-N

Tcm Name

台湾哥纳香

Tcm Name2

TAI WAN GE NA XIANG

Mol2 Path

/TCM_database/2007_3d_all/08949.mol2

Reference

4686

Num Hdonors

Tcm Name En

Taiwan Goniothalamus

Drug Likeness

0.653

Num Hacceptors

Isomeric Smiles

C1=CC=C(C=C1)[C@H]([C@H]([C@H]2[C@H](C=CC(=O)O2)O)O)O

Canonical Smiles

C1=CC=C(C=C1)C(C(C2C(C=CC(=O)O2)O)O)O

Herb Alias Names

Goniotriol96405-62-8(2R,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one6-(7,8-Dihydro-7,8-dihydroxystyryl)-5,6-dihydro-5-hydroxy-2-pyrone2H-Pyran-2-one, 6-(1,2-dihydroxy-2-phenylethyl)-5,6-dihydro-5-hydroxy-, (5S-(5alpha,6alpha(1S*,2S*)))-(2R,3S)-2-((1R,2R)-1,2-dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one(+)-GoniotriolCHEMBL482598DTXSID501317251HY-N3969

Molecular Weight

250.080

Molecular Weight

250.25 g/mol

Molecular Formula

C13H14O5

Molecular Formula

C13H14O5

Molecular Formula

C13H14O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.013

Quantitative Estimate Of Drug Likeness（Qed）

0.756