Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23365
- Core Entity Id
- 29155
- Source Entity Count
- 1
- Preferred Name
- Juncusol
- Name En
- Pubchem Id
- 72740
- Smiles Canonical
- CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
- Molecular Formula
- C18H18O2
- Molecular Weight
- 266.3400
- Inchikey
- XNVMKPYDOHZJLR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3
- Isomeric Smiles
- CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
- Cas Id
- 62023-90-9
- Ob Score
- 24.0320
- Mol Logp
- 4.1232
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
JUNCUSOL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Juncusol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncusol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juncusol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Juncusol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,6-Dimethyl-5-vinyl-9,10-dihydro-phenanthrene-2,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2, 5-ethenyl-9,10-dihydro-1,6-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
62023-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
62023-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
62023-90-9
Role
alias
Source
TCMBank
Preferred
No
Name
6T481HU7OI
Role
alias
Source
HERB_v2
Preferred
No
Name
6T481HU7OI
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2IKK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7B6D
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL38650
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL38650
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL38650
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK2F6656
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70211080
Role
alias
Source
TCMBank
Preferred
No
Name
Juncusol
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-562-377
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001834
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-220968
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-220968
Role
alias
Source
TCMBank
Preferred
No
Name
NSC220968
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10477036
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1755832
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,6-Dimethyl-5-vinyl-9,10-dihydro-phenanthrene-2,7-diol1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol2, 5-ethenyl-9,10-dihydro-1,6-dimethyl-2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol62023-90-96T481HU7OIAC1L2IKKAC1Q7B6DCHEMBL38650CTK2F6656DTXSID70211080MolPort-044-562-377NCI60_001834NSC-220968NSC220968SCHEMBL10477036ZINC1755832
Cross References
Trusted external identifiers retained for this final record.
Cas
62023-90-9
Herb
HBIN031652
Npass
NPC46940
Tcmid
11957
Tcmsp
MOL007906
Sym Map
SMIT09261SMIT16133
Pub Chem
72740
Tcmbank
TCMBANKIN047573
Etcm Ingredient
Juncusol
Itcmdb Generated
ITX-INGREDIENT-67B92B87292A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3
Mol Wt
266.34
Cas Id
62023-90-9
Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
Mol Log P
4.123240000000004
Version
v1,v2
In Ch Ikey
XNVMKPYDOHZJLR-UHFFFAOYSA-N
Ob Score
24.03224.0320046924.032005
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/11960.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.815
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
Molecule Weight
266.36
Canonical Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
Herb Alias Names
62023-90-91,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diolNSC-220968CHEMBL386506T481HU7OINSC2209682,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-
Molecular Weight
266.130
Molecular Weight
266.33
Molecule Formula
C18H18O2
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Num Rotatable Bonds
1
Link Ingredient Id
9261.0
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.815