Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2618
- Core Entity Id
- 6098
- Source Entity Count
- 1
- Preferred Name
- (2r,4r)-p-mentha-[ 1(7),8]-diene,2-hydroperoxide
- Name En
- Pubchem Id
- 6431515
- Smiles Canonical
- CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C
- Molecular Formula
- C36H76O5Si5
- Molecular Weight
- 729.4290
- Inchikey
- DUBRZSYNDDSLBA-RKQUHPQJSA-N
- Inchi
- InChI=1S/C36H76O5Si5/c1-34-22-20-28(38-43(6,7)8)24-27(34)18-19-29-30-21-23-36(41-46(15,16)17,32(40-45(12,13)14)26-37-42(3,4)5)35(30,2)25-31(33(29)34)39-44(9,10)11/h27-33H,18-26H2,1-17H3/t27?,28-,29?,30?,31?,32+,33?,34+,35+,36+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H](CC1CCC3C2C(C[C@]4(C3CC[C@@]4([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.7411
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R, 4R)-p-Mentha-[ 1(7), 8]-diene, 2-hydroperoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4R)-p-Mentha-[1(7),8]-diene,2-hydroperoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,4r)-p-mentha-[ 1(7),8]-diene,2-hydroperoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,4r)-p-mentha-[ 1(7),8]-diene,2-hydroperoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,4R)-p-Mentha-[1(7),8]-diene, 2-hydroperoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4R)-p-Mentha-[1(7),8]-diene, 2-hydroperoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropenyl-2-methylenecyclohexyl hydroperoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropenyl-2-methylenecyclohexyl hydroperoxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R, 4R)-p-Mentha-[ 1(7), 8]-diene, 2-hydroperoxide(2R,4R)-p-Mentha-[1(7),8]-diene,2-hydroperoxide(2R,4R)-p-Mentha-[1(7),8]-diene, 2-hydroperoxide5-Isopropenyl-2-methylenecyclohexyl hydroperoxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006513
Npass
NPC260028
Tcmid
41055
Pub Chem
6431515
Tcmbank
TCMBANKIN028986
Etcm Ingredient
(2R,4R)-p-Mentha-[1(7),8]-diene,2-hydroperoxide
Itcmdb Generated
ITX-INGREDIENT-DC43F222122F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H76O5Si5/c1-34-22-20-28(38-43(6,7)8)24-27(34)18-19-29-30-21-23-36(41-46(15,16)17,32(40-45(12,13)14)26-37-42(3,4)5)35(30,2)25-31(33(29)34)39-44(9,10)11/h27-33H,18-26H2,1-17H3/t27?,28-,29?,30?,31?,32+,33?,34+,35+,36+/m1/s1
Mol Wt
729.4290000000001
Smiles
CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C
Mol Log P
10.7411
In Ch Ikey
DUBRZSYNDDSLBA-RKQUHPQJSA-N
Num Hdonors
0
Drug Likeness
0.187
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H](CC1CCC3C2C(C[C@]4(C3CC[C@@]4([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C
Canonical Smiles
CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C
Herb Alias Names
5-Isopropenyl-2-methylenecyclohexyl hydroperoxide(2R,4R)-p-Mentha-[1(7),8]-diene, 2-hydroperoxide
Molecular Weight
168.120
Molecular Weight
729.4 g/mol
Molecular Formula
C10H16O2
Molecular Formula
C36H76O5Si5
Molecular Formula
C36H76O5Si5
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.390