Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3199
- Core Entity Id
- 6742
- Source Entity Count
- 1
- Preferred Name
- 3-(3-hydroxybutyl)-1,1-dimethylisochroman-6,8-diol
- Name En
- Pubchem Id
- 21778051
- Smiles Canonical
- CC(CCC1CC2=C(C(=CC(=C2)O)O)C(O1)(C)C)O
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- GJKRXKRIZWXPJJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O4/c1-9(16)4-5-12-7-10-6-11(17)8-13(18)14(10)15(2,3)19-12/h6,8-9,12,16-18H,4-5,7H2,1-3H3
- Isomeric Smiles
- CC(CCC1CC2=C(C(=CC(=C2)O)O)C(O1)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4352
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(3-Hydroxybutyl)-1,1-dimethylisochroman-6,8-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(3-Hydroxybutyl)-1,1-dimethylisochroman-6,8-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(3-hydroxybutyl)-1,1-dimethylisochroman-6,8-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(3-hydroxybutyl)-1,1-dimethylisochroman-6,8-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
木榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU LAN(3)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1E,5E-octadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
珊瑚根海头红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HU GEN HAI TOU HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木榄MU LAN(3)1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1E,5E-octadiene珊瑚根海头红SHAN HU GEN HAI TOU HONG
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007198HBIN001344
Tcmid
215299863
Pub Chem
21778051
Tcmbank
TCMBANKIN049996TCMBANKIN007132TCMBANKIN027297
Etcm Ingredient
3-(3-Hydroxybutyl)-1,1-dimethylisochroman-6,8-diol
Itcmdb Generated
ITX-INGREDIENT-89A02F257D41ITX-INGREDIENT-487FAE35CBF0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O4/c1-9(16)4-5-12-7-10-6-11(17)8-13(18)14(10)15(2,3)19-12/h6,8-9,12,16-18H,4-5,7H2,1-3H3
Mol Wt
266.337
Smiles
CC(CCC1CC2=CC(=CC(=C2C(O1)(C)C)O)O)O
Mol Log P
2.435200000000001
In Ch Ikey
GJKRXKRIZWXPJJ-UHFFFAOYSA-N
Tcm Name
木榄
Tcm Name2
MU LAN(3)
Mol2 Path
/TCM_database/2007_3d_all/09864.mol2
Reference
5057
Num Hdonors
3
Drug Likeness
0.786
Num Hacceptors
4
Isomeric Smiles
CC(CCC1CC2=C(C(=CC(=C2)O)O)C(O1)(C)C)O
Canonical Smiles
CC(CCC1CC2=C(C(=CC(=C2)O)O)C(O1)(C)C)O
Molecular Weight
266.150
Molecular Weight
266.33 g/mol
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.786