Relationship Network
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37715
- Core Entity Id
- 58189
- Source Entity Count
- 1
- Preferred Name
- 1,1-dimethyl-2-(3-methyl-1,3-butadiene)-cyclo-propane
- Name En
- Pubchem Id
- 5316892
- Smiles Canonical
- CC(=C)C=CC1CC1(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- RESIMHRPGANVBX-AATRIKPKSA-N
- Inchi
- InChI=1S/C10H16/c1-8(2)5-6-9-7-10(9,3)4/h5-6,9H,1,7H2,2-4H3/b6-5+
- Isomeric Smiles
- CC(=C)/C=C/C1CC1(C)C
- Cas Id
- Ob Score
- 21.1240
- Mol Logp
- 3.1648
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,1-Dimethyl-2-(3-Methyl-1,3-Butadiene)-Cyclo-Propane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,1-dimethyl-2-(3-methyl-1,3-butadiene)-cyclo-propane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,1-dimethyl-2-(3-methyl-1,3-butadiene)-cyclo-propane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1-Dimethyl-2-[(1E)-3-methyl-1,3-butadienyl]cyclopropane #
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1-Dimethyl-2-[(1E)-3-methyl-1,3-butadienyl]cyclopropane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228938
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228938
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopropane, 1,1-dimethyl-2-(3-methyl-1,3-butadienyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopropane, 1,1-dimethyl-2-(3-methyl-1,3-butadienyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
RESIMHRPGANVBX-AATRIKPKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RESIMHRPGANVBX-AATRIKPKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1-dimethyl-2(3-methyl-1,3-butadienyl)-cyclopropane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane白芷BAI ZHIDahurian Angelica1,1-Dimethyl-2-[(1E)-3-methyl-1,3-butadienyl]cyclopropane #1,1-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropaneCHEBI:228938Cyclopropane, 1,1-dimethyl-2-(3-methyl-1,3-butadienyl)-RESIMHRPGANVBX-AATRIKPKSA-N1,1-dimethyl-2(3-methyl-1,3-butadienyl)-cyclopropane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000409HBIN000410
Npass
NPC328211
Tcmid
6370
Tcmsp
MOL004007
Sym Map
SMIT00893
Tcm Id
9634
Pub Chem
5316892
Tcmbank
TCMBANKIN006588TCMBANKIN058681
Etcm Ingredient
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propane
Itcmdb Generated
ITX-INGREDIENT-0EDF00537BC2ITX-INGREDIENT-9AFA8D0C4BA3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16/c1-8(2)5-6-9-7-10(9,3)4/h5-6,9H,1,7H2,2-4H3/b6-5+
Mol Wt
136.238
Smiles
CC(=C)C=CC1CC1(C)C
Mol Log P
3.164800000000002
Version
v1,v2
In Ch Ikey
RESIMHRPGANVBX-AATRIKPKSA-N
Ob Score
21.12421.12418684
Suppress
0
Tcm Name
白芷
Tcm Name2
BAI ZHI
Mol2 Path
/TCM_database/2007_3d_all/06371.mol2
Reference
2
Num Hdonors
0
Tcm Name En
Dahurian Angelica
Drug Likeness
0.511
Num Hacceptors
0
Isomeric Smiles
CC(=C)/C=C/C1CC1(C)C
Molecule Weight
136.26
Canonical Smiles
CC(=C)C=CC1CC1(C)C
Herb Alias Names
1,1-Dimethyl-2-(3-methyl-1,3-butadiene)cyclo-propaneCyclopropane, 1,1-dimethyl-2-(3-methyl-1,3-butadienyl)-CHEBI:228938RESIMHRPGANVBX-AATRIKPKSA-N1,1-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane1,1-Dimethyl-2-[(1E)-3-methyl-1,3-butadienyl]cyclopropane #
Molecular Weight
136.130
Molecular Weight
136.26
Molecule Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.550
Quantitative Estimate Of Drug Likeness（Qed）
0.511