Relationship Network
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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14708
- Core Entity Id
- 19511
- Source Entity Count
- 1
- Preferred Name
- Cis-pinene hydrate
- Name En
- Pubchem Id
- 1268143
- Smiles Canonical
- CC1(C2CCC(C1C2)(C)O)C
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- YYWZKGZIIKPPJZ-QXFUBDJGSA-N
- Inchi
- InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@H]2C[C@@H]1C2(C)C)O
- Cas Id
- 17974-51-5
- Ob Score
- 65.3537
- Mol Logp
- 2.1935
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-Pinene Hydrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-Pinene Hydrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-pinene hydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-pinene hydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-Pinene hydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-Pinene hydrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,5S)-2,6,6-trimethyl-2-norpinanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S)-2,6,6-trimethylnorpinan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,5S)-2,7,7-trimethylbicyclo[3.1.1]heptan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pinanol, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pinanol, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
35408-04-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
35408-04-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4948-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4948-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-2326
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-2326
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinan-2.beta.-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinan-2.beta.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q3IVK90KUD
Role
alias
Source
HERB_v2
Preferred
No
Name
Q3IVK90KUD
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01081323
Role
alias
Source
TCMBank
Preferred
No
Name
cis-2-Pinanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2-Pinanol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-pinene hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Pinanol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Pinanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-pinene hydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-pinene hydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1-alpha,2-alpha,5-alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pinanol, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2J3SJ3OQEU
Role
alias
Source
itcmdb_public
Preferred
No
Name
4948-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinan-2-alpha-ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,5S)-2,6,6-trimethyl-2-norpinanol(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol(1R,2R,5S)-2,6,6-trimethylnorpinan-2-ol(1R,2R,5S)-2,7,7-trimethylbicyclo[3.1.1]heptan-2-ol2-Pinanol, trans-35408-04-94948-29-2NSC-2326Pinan-2.beta.-olQ3IVK90KUDZINC01081323cis-2-Pinanoltrans-2-PinanolTrans-pinene hydrate(1-alpha,2-alpha,5-alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol(1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol2-Pinanol, cis-2J3SJ3OQEU4948-28-1Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-Pinan-2-alpha-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
17974-51-5
Herb
HBIN020912HBIN046819
Tcmsp
MOL013268
Sym Map
SMIT13946
Tcm Id
5301414
Pub Chem
12681436428289
Tcmbank
TCMBANKIN035314TCMBANKIN002752
Etcm Ingredient
cis-Pinene hydrate
Itcmdb Generated
ITX-INGREDIENT-77613F4FD819
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1
Mol Wt
154.253
Cas Id
17974-51-5
Smiles
CC1(C2CCC(C1C2)(C)O)C
Mol Log P
2.193500000000001
Version
v1,v2
In Ch Ikey
YYWZKGZIIKPPJZ-QXFUBDJGSA-N
Ob Score
65.3536728865.35367365.354
Suppress
0
Num Hdonors
1
Drug Likeness
0.567
Num Hacceptors
1
Isomeric Smiles
C[C@]1(CC[C@H]2C[C@@H]1C2(C)C)O
Molecule Weight
154.28
Canonical Smiles
CC1(C2CCC(C1C2)(C)O)C
Herb Alias Names
trans-2-Pinanol4948-29-2(1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol35408-04-9cis-2-PinanolPinan-2.beta.-ol2-Pinanol, trans-Q3IVK90KUDNSC-2326
Molecular Weight
154.140
Molecular Weight
154.25
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.245
Quantitative Estimate Of Drug Likeness（Qed）
0.567