ITCMDBv1
IngredientID 20140

Gigantol

C16H18O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20140
Core Entity Id
25565
Source Entity Count
1
Preferred Name
Gigantol
Name En
Pubchem Id
3085362
Smiles Canonical
COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)O
Molecular Formula
C16H18O4
Molecular Weight
274.3160
Inchikey
SDXKZPQOVUDXIY-UHFFFAOYSA-N
Inchi
InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3
Isomeric Smiles
COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)O
Cas Id
Ob Score
Mol Logp
2.9002
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.8800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gigantol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gigantol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gigantol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
密花石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI HUA SHI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Denseflower Dendrobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,3'-Dihydroxy-5,4'-dimethoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-Dihydroxy-5,4'-dimethoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
67884-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
67884-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL426871
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL426871
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90218112
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90218112
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gigantol isomer-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gigantol isomer-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16125315
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16125315
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

密花石斛MI HUA SHI HUDenseflower Dendrobium3,3'-Dihydroxy-5,4'-dimethoxybibenzyl5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol67884-30-4CHEMBL426871DTXSID90218112Gigantol isomer-1Phenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-SCHEMBL16125315

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027656
Npass
NPC116907
Tcmid
8379
Pub Chem
3085362
Tcmbank
TCMBANKIN041823

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3
Mol Wt
274.316
Mol Log P
2.900200000000003
In Ch Ikey
SDXKZPQOVUDXIY-UHFFFAOYSA-N
Tcm Name
密花石斛
Tcm Name2
MI HUA SHI HU
Mol2 Path
/TCM_database/2007_3d_all/08380.mol2
Reference
5171
Num Hdonors
2
Tcm Name En
Denseflower Dendrobium
Drug Likeness
0.88
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)O
Canonical Smiles
COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)O
Herb Alias Names
67884-30-4Gigantol isomer-15-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenolPhenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol3,3'-Dihydroxy-5,4'-dimethoxybibenzylCHEMBL426871SCHEMBL16125315DTXSID90218112
Molecular Weight
274.31 g/mol
Molecular Formula
C16H18O4
Num Rotatable Bonds
5