Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 4Reference: 6Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25867
- Core Entity Id
- 31943
- Source Entity Count
- 1
- Preferred Name
- Menthol
- Name En
- Pubchem Id
- 12285346
- Smiles Canonical
- CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
- Molecular Formula
- C10H20O
- Molecular Weight
- 156.2690
- Inchikey
- NOOLISFMXDJSKH-AEJSXWLSSA-N
- Inchi
- InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
- Isomeric Smiles
- CC1CCC(C(C1)O)C(C)C
- Cas Id
- 89-78-1
- Ob Score
- 43.3122
- Mol Logp
- 2.4395
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6180
- Polar Surface Area
- 20.2300
- Molecular Volume
- 156.4000
- Alogp
- 2.7790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-Menthol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
()-Menthol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
()-menthol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
()-menthol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,2S,5S)-2-Isopropyl-5-Methyl-1-Cyclohexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2S,5S)-2-isopropyl-5-methyl-1-cyclohexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,2s,5s)-2-isopropyl-5-methyl-1-cyclohexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,2s,5s)-2-isopropyl-5-methyl-1-cyclohexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Levomenthol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Levomenthol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Levomenthol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Menthol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
menthol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫苏;金钱草;尖紫苏叶;回回苏叶;尖紫苏;回回苏梗;金线草;薄荷;紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QIAN CAO;JIAN ZI SU YE;JIAN ZI SU;HUI HUI SU YE;JIAN ZI SU;HUI HUI SU GENG;JIN XIAN CAO;BO HE;JIAN ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longtube Ground Ivy;Acute Common Perilla Leaf;Acute Common PeriIIa;Crisped Common PeriIIa Leaf;Acute Common Perilla;Crisped Common Perilla Stem;Longtube Ground Ivy;Wild Mint;Wild Mint;Acute Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mentha haplocalyx Briq
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+) Menthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+) Menthol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Neoisomenthol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Neoisomenthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5S)-(+)-Menthol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5S)-(+)-Menthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5S)-2-isopropyl-5-methyl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5S)-5-methyl-2-propan-2-yl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1r,2s,5r)-(-)-menthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1r,2s,5r)-(-)-menthol
Role
alias
Source
HERB_v2
Preferred
No
Name
1490-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1490-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
15356-60-2
Role
alias
Source
HERB_v2
Preferred
No
Name
15356-60-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
15356-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
15356-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1JE64OEH7Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
1JE64OEH7Y
Role
alias
Source
HERB_v2
Preferred
No
Name
1SNM7D2SFV
Role
alias
Source
itcmdb_public
Preferred
No
Name
1SNM7D2SFV
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2216-51-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2216-51-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
64282-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
64282-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-78-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-78-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL41763
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL41763
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexahydrothymol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydrothymol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthacamphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthacamphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Mentholum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mentholum
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthomenthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthomenthol
Role
alias
Source
HERB_v2
Preferred
No
Name
Menthyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menthyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
NOOLISFMXDJSKH-XVBQNVSMSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NOOLISFMXDJSKH-XVBQNVSMSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Peppermint camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peppermint camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1SNM7D2SFV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1SNM7D2SFV
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC02038603
Role
alias
Source
TCMBank
Preferred
No
Name
all-cis-2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-cis-2-Isopropyl-5-methylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Menthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Menthol
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Menthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Menthol
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Neoisomenthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Neoisomenthol
Role
alias
Source
HERB_v2
Preferred
No
Name
l-(-)-Menthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Menthol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menthan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menthan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
()-Menthol(1S,2S,5S)-2-Isopropyl-5-Methyl-1-CyclohexanolLevomenthol紫苏;金钱草;尖紫苏叶;回回苏叶;尖紫苏;回回苏梗;金线草;薄荷;紫苏叶薄荷JIN QIAN CAO;JIAN ZI SU YE;JIAN ZI SU;HUI HUI SU YE;JIAN ZI SU;HUI HUI SU GENG;JIN XIAN CAO;BO HE;JIAN ZI SU YELongtube Ground Ivy;Acute Common Perilla Leaf;Acute Common PeriIIa;Crisped Common PeriIIa Leaf;Acute Common Perilla;Crisped Common Perilla Stem;Longtube Ground Ivy;Wild Mint;Wild Mint;Acute Common PeriIIa LeafMentha haplocalyx Briq(+) Menthol(-)-Neoisomenthol(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol(1S,2R,5S)-(+)-Menthol(1S,2R,5S)-2-Isopropyl-5-methylcyclohexanol(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol(1S,2S,5S)-2-isopropyl-5-methyl-cyclohexan-1-ol(1S,2S,5S)-5-methyl-2-propan-2-yl-cyclohexan-1-ol(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol(1r,2s,5r)-(-)-menthol1490-04-615356-60-215356-70-41JE64OEH7Y1SNM7D2SFV2-Isopropyl-5-methylcyclohexanol2216-51-564282-88-889-78-1CHEMBL41763Cyclohexanol, 5-methyl-2-(1-methylethyl)-Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5S)-Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5S)-HexahydrothymolMenthacamphorMentholumMenthomentholMenthyl alcoholNOOLISFMXDJSKH-XVBQNVSMSA-NPeppermint camphorUNII-1SNM7D2SFVZINC02038603all-cis-2-Isopropyl-5-methylcyclohexanold-Mentholdl-Mentholdl-Neoisomentholl-(-)-Mentholl-Mentholp-Menthan-3-ol1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
1490-04-689-78-198167-53-4
Hit
C0181C0670
Herb
HBIN003240HBIN033039HBIN034745HBIN034746HBIN034747
Npass
NPC147343NPC176309NPC211444NPC223468NPC84030
Tcmid
13767137683408634354366014136441425
Tcmsp
MOL000671MOL007330MOL008129
Sym Map
SMIT01507SMIT03217SMIT08788SMIT09457SMIT16468SMIT25043
Tcm Id
21323213652761
Pub Chem
122853461254165675166661715097
Tcmbank
TCMBANKIN021929TCMBANKIN043111TCMBANKIN056496
Etcm Ingredient
Menthol
Itcmdb Generated
ITX-INGREDIENT-1E5D455D726AITX-INGREDIENT-5EB9F8B92FA1ITX-INGREDIENT-9540ACC47923ITX-INGREDIENT-D0C0A210F28B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.55034
Jx
2.41041
Jy
2.44588
Bic
0.73721
Cic
0.90909
Phi
2.93986
Sic
0.73721
Log D
2.779
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.779
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80337
In Ch I
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8?,9-,10+/m1/s1
Mol Wt
156.269
Pmi X
35.3896
Cas Id
89-78-1
Energy
0.950.96
Sc 3 C
4
Sc 3 P
17
Smiles
C1([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]C1([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.87793
Chi V 1
4.7899
Chi V 2
4.39344
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.439500000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
47.444
Chi 3 Ch
0
Dipole X
-0.209760.00148
Dipole Y
-0.12291-0.24312
Dipole Z
-0.173020.17299
Iac Mean
1.09426
In Ch Ikey
NOOLISFMXDJSKH-AEJSXWLSSA-NNOOLISFMXDJSKH-GUBZILKMSA-NNOOLISFMXDJSKH-KXUCPTDWSA-NNOOLISFMXDJSKH-UHFFFAOYSA-NNOOLISFMXDJSKH-XVBQNVSMSA-N
Is Chiral
0
Ob Score
43.3121756848.7449916148.74499248.74559.32959.32940597
Suppress
01
Tcm Name
紫苏;金钱草;尖紫苏叶;回回苏叶;尖紫苏;回回苏梗;金线草;薄荷;紫苏叶薄荷
Admet Bbb
0.376
Chi V 3 C
0.8635
Chi V 3 P
2.987182.98719
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
1
Iac Total
33.9222
Jurs Rasa
0.882280.8848
Jurs Rncg
0.49197
Jurs Rncs
18.238718.6604
Jurs Rpcg
1
Jurs Rpcs
11.1102
Jurs Rpsa
0.115190.11771
Jurs Sasa
321.832322.206
Jurs Tasa
284.276284.759
Jurs Tpsa
37.072637.9297
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
48.531848.5322
Shadow Xz
31.41331.4133
Shadow Yz
21.517621.5179
Shadow Nu
2.551952.55197
Tcm Name2
JIN QIAN CAO;JIAN ZI SU YE;JIAN ZI SU;HUI HUI SU YE;JIAN ZI SU;HUI HUI SU GENG;JIN XIAN CAO;BO HE;JIAN ZI SU YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/薄荷/Structure/menthol.mol2/TCM_database/2003_3d_all/5309.mol2
Reference
2,4,6,660,658
Chi V 3 Ch
0
Dipole Mag
0.298380.29839
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.709
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.05124
Kappa 2 Am
3.57282
Kappa 3 Am
2.19398
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
6.66
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.612-299.986
Jurs Dpsa 3
29.78430.1181
Jurs Fnsa 1
0.965470.96551
Jurs Fnsa 2
-0.77062-0.77065
Jurs Fnsa 3
-0.09057-0.0915
Jurs Fpsa 1
0.034480.03452
Jurs Fpsa 2
0.00198
Jurs Fpsa 3
0.00198
Jurs Pnsa 1
310.722311.096
Jurs Pnsa 2
-248.007-248.306
Jurs Pnsa 3
-29.1459-29.48
Jurs Ppsa 1
11.1102
Jurs Ppsa 3
0.63805
Jurs Wnsa 1
100100.237
Jurs Wnsa 2
-79.8167-80.0057
Jurs Wnsa 3
-9.38009-9.49865
Jurs Wpsa 1
3.575613.57977
Jurs Wpsa 3
0.205340.20558
Num Pi Bonds
0
Tcm Name En
Longtube Ground Ivy;Acute Common Perilla Leaf;Acute Common PeriIIa;Crisped Common PeriIIa Leaf;Acute Common Perilla;Crisped Common Perilla Stem;Longtube Ground Ivy;Wild Mint;Wild Mint;Acute Common PeriIIa Leaf Mentha haplocalyx Briq
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
20.815
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.544
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.918
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.779
Admet Ext Ppb
-1.24541
Drug Likeness
0.618
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.470311.47032
Shadow Xyfrac
0.66285
Shadow Xzfrac
0.77352
Shadow Yzfrac
0.75
Strain Energy
0.570.58
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
156.151
Molecular Sasa
348.305
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1802
Shadow Ylength
7.192067.19211
Shadow Zlength
3.989133.98916
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1CCC(C(C1)O)C(C)CCC1CC[C@@H]([C@H](C1)O)C(C)CC[C@@H]1CC[C@H]([C@@H](C1)O)C(C)CC[C@H]1CC[C@@H]([C@H](C1)O)C(C)CC[C@H]1CC[C@H]([C@H](C1)O)C(C)C
Molecular Savol
295.266
Molecule Weight
156.26|156.3156.3
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.38465
Admet Solubility
-2.657
Canonical Smiles
CC1CCC(C(C1)O)C(C)C
Herb Alias Names
(-)-Neoisomentholdl-Neoisomenthol64282-88-8Neoisomenthol, (-)-1SNM7D2SFV(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-olUNII-1SNM7D2SFV1JE64OEH7Yall-cis-2-Isopropyl-5-methylcyclohexanolCyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5S)-
Minimized Energy
0.38
Molecular Weight
156.150
Molecular Volume
156.4157.77
Molecular Weight
156.265156.27
Molecule Formula
C10H20O
Num Macro Chains
0
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1507.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.222
Admet Ext Hepatotoxic
-7.57791
Admet Unknown Alog P98
0
Molecular Surface Area
190.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
7.68073
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5227
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
5.39374
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.051526
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.618