Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 9Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30077
- Core Entity Id
- 36617
- Source Entity Count
- 1
- Preferred Name
- Piperitylhonokiol
- Name En
- Pubchem Id
- 13337242
- Smiles Canonical
- CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
- Molecular Formula
- C28H34O2
- Molecular Weight
- 402.5780
- Inchikey
- YOVASQUIMPDASA-UKILVPOCSA-N
- Inchi
- InChI=1S/C28H34O2/c1-6-8-20-15-24(21-11-13-27(29)22(17-21)9-7-2)28(30)26(16-20)25-14-19(5)10-12-23(25)18(3)4/h6-7,11,13-18,23,25,29-30H,1-2,8-10,12H2,3-5H3/t23-,25+/m0/s1
- Isomeric Smiles
- CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
- Cas Id
- Ob Score
- 4.4827
- Mol Logp
- 7.3177
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperitylhonokiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperitylhonokiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piperitylhonokiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperitylhonokiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperitylhonokiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(4-hydroxy-3-prop-2-enylphenyl)-6-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)-4-prop-2-enylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZON
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4176161
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4176161
Role
alias
Source
HERB_v2
Preferred
No
Name
piperitylhonokiol
Role
alias
Source
TCMBank
Preferred
No
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(4-hydroxy-3-prop-2-enylphenyl)-6-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)-4-prop-2-enylphenolAC1NSZONCHEMBL4176161厚朴HOU POOfficinal Magnolia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040079
Tcmid
17445
Tcmsp
MOL002846
Sym Map
SMIT05018SMIT17249
Tcm Id
1616
Pub Chem
13337242
Tcmbank
TCMBANKIN013310TCMBANKIN053503
Etcm Ingredient
Piperitylhonokiol
Itcmdb Generated
ITX-INGREDIENT-7725B7F74920ITX-INGREDIENT-458CE50C3DB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O2/c1-6-8-20-15-24(21-11-13-27(29)22(17-21)9-7-2)28(30)26(16-20)25-14-19(5)10-12-23(25)18(3)4/h6-7,11,13-18,23,25,29-30H,1-2,8-10,12H2,3-5H3/t23-,25+/m0/s1
Mol Wt
402.5780000000003
Smiles
CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
Mol Log P
7.317700000000007
Version
v1,v2
In Ch Ikey
YOVASQUIMPDASA-UKILVPOCSA-N
Ob Score
4.4826724.4826723884.483
Suppress
1
Tcm Name
厚朴
Tcm Name2
HOU PO
Mol2 Path
/TCM_database/2003_3d_all/6920.mol2
Reference
2
Num Hdonors
2
Tcm Name En
Officinal Magnolia
Drug Likeness
0.476
Num Hacceptors
2
Isomeric Smiles
CC1=C[C@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
Molecule Weight
402.62
Canonical Smiles
CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C
Herb Alias Names
CHEMBL4176161
Molecular Weight
402.260
Molecular Weight
402.6 g/mol
Molecular Formula
C28H34O2
Molecular Formula
C28H34O2
Molecular Formula
C28H34O2
Num Rotatable Bonds
7
Link Ingredient Id
5018.0
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.476