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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7972
- Core Entity Id
- 12036
- Source Entity Count
- 1
- Preferred Name
- (6r,7r,8r)-goniodiol
- Name En
- Pubchem Id
- 180702
- Smiles Canonical
- C1C=CC(=O)OC1C(C(C2=CC=CC=C2)O)O
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- RTNQVKQMVIXUPZ-RTXFEEFZSA-N
- Inchi
- InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9526
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R,7R,8R)-Goniodiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6r,7r,8r)-goniodiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r,7r,8r)-goniodiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6r,7r,8r)-goniodiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Goniodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-6-[(1R,2R)-1,2-DIHYDROXY-2-PHENYLETHYL]-5,6-DIHYDRO-2H-PYRAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-6-[(1R,2R)-1,2-DIHYDROXY-2-PHENYLETHYL]-5,6-DIHYDRO-2H-PYRAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-one, 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-,(6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-one, 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-,(6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
96422-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
96422-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490371
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490371
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70242253
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70242253
Role
alias
Source
itcmdb_public
Preferred
No
Name
GONIODIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2329557
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2329557
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Goniodiol(2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one(6R)-6-[(1R,2R)-1,2-DIHYDROXY-2-PHENYLETHYL]-5,6-DIHYDRO-2H-PYRAN-2-ONE2H-Pyran-2-one, 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-,(6R)-96422-52-5CHEMBL490371DTXSID70242253GONIODIOLSCHEMBL2329557
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012780
Npass
NPC242913
Tcmid
8933
Pub Chem
180702
Tcmbank
TCMBANKIN049953
Etcm Ingredient
(6R,7R,8R)-Goniodiol
Itcmdb Generated
ITX-INGREDIENT-0F6261232B4C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1
Mol Wt
234.251
Smiles
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)O)O
Mol Log P
0.9525999999999999
In Ch Ikey
RTNQVKQMVIXUPZ-RTXFEEFZSA-N
Mol2 Path
/TCM_database/2007_3d_all/08934.mol2
Reference
5056
Num Hdonors
2
Drug Likeness
0.764
Num Hacceptors
4
Isomeric Smiles
C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)O
Canonical Smiles
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)O)O
Herb Alias Names
GONIODIOL96422-52-5(2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-oneDTXSID70242253(6R)-6-[(1R,2R)-1,2-DIHYDROXY-2-PHENYLETHYL]-5,6-DIHYDRO-2H-PYRAN-2-ONE(+)-Goniodiol2H-Pyran-2-one, 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-,(6R)-(2R)-2-((1R,2R)-1,2-dihydroxy-2-phenylethyl)-2,3-dihydropyran-6-oneCHEMBL490371SCHEMBL2329557
Molecular Weight
234.090
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.871
Quantitative Estimate Of Drug Likeness（Qed）
0.764