Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37211
- Core Entity Id
- 44565
- Source Entity Count
- 1
- Preferred Name
- Zinc02038914
- Name En
- Pubchem Id
- 1549701
- Smiles Canonical
- CCC(C(=C)C)O
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- DHNPVHJGKASNBQ-LURJTMIESA-N
- Inchi
- InChI=1S/C6H12O/c1-4-6(7)5(2)3/h6-7H,2,4H2,1,3H3/t6-/m0/s1
- Isomeric Smiles
- CC[C@@H](C(=C)C)O
- Cas Id
- 68854
- Ob Score
- 73.7870
- Mol Logp
- 1.3334
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc01592387
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc02038914
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC01592387
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ZINC02038914
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ZINC02038914
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc01592387
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc01592387
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc01592387
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc02038914
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc02038914
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc02038914
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2-Methyl-1-penten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-2-Methyl-1-penten-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-2-Methyl-1-penten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-2-methylpent-1-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-2-Methyl-1-penten-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-2-Methyl-1-penten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S)-2-methylpent-1-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(+)-2-Methyl-1-penten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-2-Methyl-1-penten-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-methylpent-1-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-methylpent-1-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-hydroxy-2-methylpent-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-hydroxy-2-methylpent-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Penten-3-ol, 2-methyl-, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Penten-3-ol, 2-methyl-, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
125637-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
125637-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-penten-3-ol, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-penten-3-ol, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-1-penten-3-ol, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-penten-3-ol, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-1-penten-3-ol, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
98168-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
98168-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DHNPVHJGKASNBQ-LURJTMIESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHNPVHJGKASNBQ-LURJTMIESA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
F4K5QX6BR3
Role
alias
Source
itcmdb_public
Preferred
No
Name
F4K5QX6BR3
Role
alias
Source
HERB_v2
Preferred
No
Name
N4D869RCD7
Role
alias
Source
itcmdb_public
Preferred
No
Name
N4D869RCD7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F4K5QX6BR3
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F4K5QX6BR3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N4D869RCD7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-N4D869RCD7
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Zinc01592387(+)-2-Methyl-1-penten-3-ol(3R)-2-Methyl-1-penten-3-ol(3R)-2-methylpent-1-en-3-ol(3S)-2-Methyl-1-penten-3-ol(3S)-2-methylpent-1-en-3-ol(R)-(+)-2-Methyl-1-penten-3-ol(R)-2-methylpent-1-en-3-ol(R)-3-hydroxy-2-methylpent-1-ene1-Penten-3-ol, 2-methyl-, (3S)-125637-07-22-Methyl-1-penten-3-ol, (+)-2-Methyl-1-penten-3-ol, (R)-2-Methyl-1-penten-3-ol, (S)-98168-21-9DHNPVHJGKASNBQ-LURJTMIESA-NF4K5QX6BR3N4D869RCD7UNII-F4K5QX6BR3UNII-N4D869RCD7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048933HBIN048951
Tcmsp
MOL002887MOL007999
Sym Map
SMIT05055SMIT09338
Pub Chem
15497016560259
Tcmbank
TCMBANKIN009716TCMBANKIN027934
Etcm Ingredient
ZINC02038914
Itcmdb Generated
ITX-INGREDIENT-2E4A7A2A7CFC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h6-7H,2,4H2,1,3H3/t6-/m0/s1InChI=1S/C6H12O/c1-4-6(7)5(2)3/h6-7H,2,4H2,1,3H3/t6-/m1/s1
Mol Wt
100.161
Cas Id
68854
Mol Log P
1.3334
Version
v1,v2
In Ch Ikey
DHNPVHJGKASNBQ-LURJTMIESA-NDHNPVHJGKASNBQ-ZCFIWIBFSA-N
Ob Score
73.78773.7870249273.78702580.8537188580.85371980.854
Suppress
0
Num Hdonors
1
Drug Likeness
0.519
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](C(=C)C)OCC[C@H](C(=C)C)O
Molecule Weight
100.18
Canonical Smiles
CCC(C(=C)C)O
Herb Alias Names
(R)-3-hydroxy-2-methylpent-1-ene(3R)-2-Methyl-1-penten-3-olN4D869RCD7(R)-2-methylpent-1-en-3-ol(+)-2-Methyl-1-penten-3-ol2-Methyl-1-penten-3-ol, (R)-2-Methyl-1-penten-3-ol, (+)-125637-07-2(R)-(+)-2-Methyl-1-penten-3-olUNII-N4D869RCD7
Molecular Weight
100.090
Molecular Weight
1432.45
Molecular Formula
C6H12O
Molecular Formula
C56H93N19O25
Molecular Formula
C6H12O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.148
Quantitative Estimate Of Drug Likeness（Qed）
0.519