Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10155
- Core Entity Id
- 14449
- Source Entity Count
- 1
- Preferred Name
- Allylpyrocatechol
- Name En
- Pubchem Id
- 292101
- Smiles Canonical
- C=CCC1=C(C(=CC=C1)O)O
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- PARWTEYYJSDGQM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2
- Isomeric Smiles
- C=CCC1=C(C(=CC=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8263
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allylpyrocatechol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allylpyrocatechol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
allylpyrocatechol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1125-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1125-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(prop-2-en-1-yl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(prop-2-en-1-yl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-allylbenzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-allylbenzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-prop-2-enylbenzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-prop-2-enylbenzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enamine_000971
Role
alias
Source
HERB_v2
Preferred
No
Name
Enamine_000971
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC157714
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC157714
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrocatechol, allyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrocatechol, allyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL346369
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL346369
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0029850
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0029850
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1125-74-23-(prop-2-en-1-yl)benzene-1,2-diol3-allylbenzene-1,2-diol3-prop-2-enylbenzene-1,2-diolEnamine_000971NSC157714Pyrocatechol, allyl-SCHEMBL346369starbld0029850
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015266
Npass
NPC110108
Tcmid
955
Pub Chem
292101
Tcmbank
TCMBANKIN032017
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2
Mol Wt
150.177
Smiles
C=CCC1=C(C(=CC=C1)O)O
Mol Log P
1.8263
In Ch Ikey
PARWTEYYJSDGQM-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.498
Num Hacceptors
2
Isomeric Smiles
C=CCC1=C(C(=CC=C1)O)O
Canonical Smiles
C=CCC1=C(C(=CC=C1)O)O
Herb Alias Names
1125-74-23-prop-2-enylbenzene-1,2-diol3-allylbenzene-1,2-diol3-(prop-2-en-1-yl)benzene-1,2-diolNSC157714Pyrocatechol, allyl-starbld0029850Enamine_000971SCHEMBL346369
Molecular Weight
150.17 g/mol
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
2