Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12780
- Core Entity Id
- 17376
- Source Entity Count
- 1
- Preferred Name
- Bisacumol
- Name En
- Pubchem Id
- 5315469
- Smiles Canonical
- CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- NRBFEAZFHRHFFQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3
- Isomeric Smiles
- CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
- Cas Id
- 120710-98-7
- Ob Score
- 31.4087
- Mol Logp
- 3.8157
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bisacumol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bisacumol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisacumol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
bisacumol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bisacumol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Bisacumol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Bisacumol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-(p-tolyl)hept-2-en-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-(p-tolyl)hept-2-en-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-6-(4-methylphenyl)hept-2-en-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-6-(4-methylphenyl)hept-2-en-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanol,.gamma.,4-dimethyl-.alpha.-(2-methyl-1-propen-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanol,.gamma.,4-dimethyl-.alpha.-(2-methyl-1-propen-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
NRBFEAZFHRHFFQ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NRBFEAZFHRHFFQ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67879693
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67879693
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6113339
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6113339
Role
alias
Source
HERB_v2
Preferred
No
Name
aR-Tumerol
Role
alias
Source
HERB_v2
Preferred
No
Name
aR-Tumerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
aR-Turmerol
Role
alias
Source
HERB_v2
Preferred
No
Name
aR-Turmerol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Bisacumol2-Methyl-6-(p-tolyl)hept-2-en-4-ol2-methyl-6-(4-methylphenyl)hept-2-en-4-olBenzenepropanol,.gamma.,4-dimethyl-.alpha.-(2-methyl-1-propen-1-yl)-NRBFEAZFHRHFFQ-UHFFFAOYSA-NQ67879693SCHEMBL6113339aR-TumerolaR-Turmerol
Cross References
Trusted external identifiers retained for this final record.
Cas
120710-98-7
Herb
HBIN018591
Npass
NPC290923
Tcmid
2427
Tcmsp
MOL000963
Sym Map
SMIT00435
Pub Chem
5315469
Tcmbank
TCMBANKIN015768
Etcm Ingredient
bisacumol
Itcmdb Generated
ITX-INGREDIENT-6871682DBCFB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3
Mol Wt
218.34
Cas Id
120710-98-7
Smiles
CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
Mol Log P
3.815720000000004
Version
v1,v2
In Ch Ikey
NRBFEAZFHRHFFQ-UHFFFAOYSA-N
Ob Score
31.4087027931.40870331.409
Suppress
0
Num Hdonors
1
Drug Likeness
0.762
Num Hacceptors
1
Isomeric Smiles
CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
Molecule Weight
218.37
Canonical Smiles
CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
Herb Alias Names
aR-Tumerol(+)-Bisacumol2-methyl-6-(4-methylphenyl)hept-2-en-4-olaR-TurmerolSCHEMBL6113339NRBFEAZFHRHFFQ-UHFFFAOYSA-N2-Methyl-6-(p-tolyl)hept-2-en-4-olQ67879693Benzenepropanol,.gamma.,4-dimethyl-.alpha.-(2-methyl-1-propen-1-yl)-
Molecular Weight
218.170
Molecular Weight
218.33
Molecule Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.064
Quantitative Estimate Of Drug Likeness（Qed）
0.762