Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29820
- Core Entity Id
- 36327
- Source Entity Count
- 1
- Preferred Name
- Phyltetralin
- Name En
- Pubchem Id
- 11223782
- Smiles Canonical
- COCC1CC2=CC(=C(C=C2C(C1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
- Molecular Formula
- C24H32O6
- Molecular Weight
- 416.5140
- Inchikey
- CZZKSEXMNQGXJU-ROMRWMGNSA-N
- Inchi
- InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1
- Isomeric Smiles
- COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9342
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyltetralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phyltetralin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phyltetralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phyltetralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Phyltetralin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Phyltetralin
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3S)-1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S)-1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
123048-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
123048-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DN67OWS5VP
Role
alias
Source
itcmdb_public
Preferred
No
Name
DN67OWS5VP
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401317953
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401317953
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R,2S,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R,2S,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R-(1alpha,2beta,3alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R-(1alpha,2beta,3alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DN67OWS5VP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DN67OWS5VP
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Phyltetralin(1R,2S,3S)-1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)naphthalene(1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene123048-17-9DN67OWS5VPDTXSID401317953Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R,2S,3S)-Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R-(1alpha,2beta,3alpha))-UNII-DN67OWS5VP
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039744
Tcmid
17217
Pub Chem
11223782
Tcmbank
TCMBANKIN037553
Etcm Ingredient
Phyltetralin
Itcmdb Generated
ITX-INGREDIENT-57B25C234BFD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1
Mol Wt
416.5140000000002
Smiles
COCC1CC2=CC(=C(C=C2C(C1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
Mol Log P
3.934200000000003
In Ch Ikey
CZZKSEXMNQGXJU-ROMRWMGNSA-N
Mol2 Path
/TCM_database/2007_3d_all/17231.mol2
Reference
2676
Num Hdonors
0
Drug Likeness
0.617
Num Hacceptors
6
Isomeric Smiles
COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
Canonical Smiles
COCC1CC2=CC(=C(C=C2C(C1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
Herb Alias Names
123048-17-9(+)-PhyltetralinDN67OWS5VPUNII-DN67OWS5VP(1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene(1R,2S,3S)-1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)naphthaleneNaphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R,2S,3S)-Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R-(1alpha,2beta,3alpha))-DTXSID401317953
Molecular Weight
416.220
Molecular Weight
416.5 g/mol
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Molecular Formula
C24H32O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.500
Quantitative Estimate Of Drug Likeness（Qed）
0.617