Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30613
- Core Entity Id
- 37209
- Source Entity Count
- 1
- Preferred Name
- Preracemosol a
- Name En
- Pubchem Id
- 637874
- Smiles Canonical
- CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O
- Molecular Formula
- C21H26O4
- Molecular Weight
- 342.4350
- Inchikey
- UOIFCEAENREHJA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H26O4/c1-13(2)8-11-17-16(12-19(23)14(3)21(17)25-4)10-9-15-6-5-7-18(22)20(15)24/h5-8,12,22-24H,9-11H2,1-4H3
- Isomeric Smiles
- CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4143
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Preracemosol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Preracemosol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
preracemosol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-benzenediol, 3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methyl-2-butenyl)phenyl)ethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-benzenediol, 3-[2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methyl-2-butenyl)phenyl]ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-enyl)phenyl)ethyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-{2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-en-1-yl)phenyl]ethyl}benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-{2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-en-1-yl)phenyl]ethyl}benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
326605-13-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
326605-13-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-benzenediol, 3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methyl-2-butenyl)phenyl)ethyl)-1,2-benzenediol, 3-[2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methyl-2-butenyl)phenyl]ethyl]-3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-enyl)phenyl)ethyl)benzene-1,2-diol3-[2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,2-diol3-{2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-en-1-yl)phenyl]ethyl}benzene-1,2-diol326605-13-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040717
Npass
NPC273833
Tcmid
17832
Pub Chem
637874
Tcmbank
TCMBANKIN044709
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O4/c1-13(2)8-11-17-16(12-19(23)14(3)21(17)25-4)10-9-15-6-5-7-18(22)20(15)24/h5-8,12,22-24H,9-11H2,1-4H3
Mol Wt
342.4349999999999
Smiles
CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O
Mol Log P
4.414320000000006
In Ch Ikey
UOIFCEAENREHJA-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17846.mol2
Reference
5092
Num Hdonors
3
Drug Likeness
0.537
Num Hacceptors
4
Isomeric Smiles
CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O
Canonical Smiles
CC1=C(C=C(C(=C1OC)CC=C(C)C)CCC2=C(C(=CC=C2)O)O)O
Herb Alias Names
3-[2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,2-diol1,2-benzenediol, 3-[2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methyl-2-butenyl)phenyl]ethyl]-3-{2-[5-Hydroxy-3-methoxy-4-methyl-2-(3-methyl-but-2-enyl)-phenyl]-ethyl}-benzene-1,2-diol3-{2-[5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-en-1-yl)phenyl]ethyl}benzene-1,2-diol1,2-benzenediol, 3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methyl-2-butenyl)phenyl)ethyl)-3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-enyl)phenyl)ethyl)benzene-1,2-diol3-(2-(5-Hydroxy-3-methoxy-4-methyl-2-(3-methyl-but-2-enyl)-phenyl)-ethyl)-benzene-1,2-diol3-(2-(5-hydroxy-3-methoxy-4-methyl-2-(3-methylbut-2-en-1-yl)phenyl)ethyl)benzene-1,2-diol326605-13-4
Molecular Weight
342.4 g/mol
Molecular Formula
C21H26O4
Molecular Formula
C21H26O4
Num Rotatable Bonds
6