ITCMDBv1
IngredientID 12646

Myrtenol

C10H16O

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 1Target: 4Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12646
Core Entity Id
17227
Source Entity Count
1
Preferred Name
Myrtenol
Name En
Pubchem Id
10582
Smiles Canonical
CC1(C)[C@@H]2CC=C(CO)[C@H]1C2
Molecular Formula
C10H16O
Molecular Weight
152.2370
Inchikey
RXBQNMWIQKOSCS-RKDXNWHRSA-N
Inchi
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
Isomeric Smiles
CC1(C2CC=C(C1C2)CO)C
Cas Id
Ob Score
49.7886
Mol Logp
1.9711
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5690
Polar Surface Area
20.2300
Molecular Volume
142.6800
Alogp
1.7820

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)- Myrtenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bicyclo[3.1.1]Hept-2-Ene-2-Methanol, 6,6-Dimethyl-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)- Myrtenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)- myrtenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(±)-myrtenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-pinen-10-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-pinen-10-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicyclo[3.1.1]Hept-2-Ene-2-Methanol, 6,6-Dimethyl-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bicyclo[3.1.1]hept-2-ene-2-methanol,6,6-dimethyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicyclo[3.1.1]hept-2-ene-2-methanol,6,6-dimethyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrtenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrtenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
((1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-myrtenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-MYRTENOL, 97
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-MYRTENOL, 97
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Pin-2-ene-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Pin-2-ene-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-Myrthenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-(+)-Myrtenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(+)-Myrtenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PINEN-10-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PINEN-10-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
515-00-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-00-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-Dimethyl-(1S)-Bicyclo(3.1.1)hept-2-ene-2-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-Dimethyl-(1S)-Bicyclo(3.1.1)hept-2-ene-2-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6712-78-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6712-78-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCSB8
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1OE42N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Darwinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Darwinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myrtenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrtenol
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100019054
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1R,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1R,5S)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Pinene-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Pinene-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
mirtenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
mirtenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)- MyrtenolBicyclo[3.1.1]Hept-2-Ene-2-Methanol, 6,6-Dimethyl-(±)-myrtenol2-pinen-10-olBicyclo[3.1.1]hept-2-ene-2-methanol,6,6-dimethyl-柴胡(北柴胡)青蒿CHAI HUArtemisia annuaChinese Thorowax((1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol(+)-myrtenol(-)-MYRTENOL, 97(-)-Pin-2-ene-10-ol(1R)-Myrthenol(1S)-(+)-Myrtenol515-00-46,6-Dimethyl-(1S)-Bicyclo(3.1.1)hept-2-ene-2-methanol6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol6712-78-3AC1LCSB8AC1OE42NDarwinolZINC100019054[(1R,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol[(1R,5S)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanolalpha-Pinene-10-olmirtenol2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
515-00-4
Herb
HBIN006332HBIN018434HBIN036189HBIN036190
Npass
NPC107540NPC216144NPC60646
Tcmid
152133246740453
Tcmsp
MOL001896
Sym Map
SMIT04244SMIT16801SMIT19653
Tcm Id
2470
Pub Chem
10582636475
Tcmbank
TCMBANKIN052189TCMBANKIN056267TCMBANKIN059512
Etcm Ingredient
(±)-myrtenolMyrtenol
Itcmdb Generated
ITX-INGREDIENT-552367217093ITX-INGREDIENT-572588A66BA1ITX-INGREDIENT-7925C7F89466ITX-INGREDIENT-C869867CF0F4ITX-INGREDIENT-D685D7E24E38

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09579
Jx
2.21536
Jy
2.23719
Bic
0.8366
Cic
0.36363
Phi
1.40375
Sic
0.89488
Log D
1.782
Sc 0
11
Sc 1
12
Sc 2
19
Type
Other ingredients
Alog P
1.782
Chi 0
8.06047
Chi 1
5.15903
Chi 2
5.10616
In Ch I
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1
Mol Wt
152.237
Pmi X
36.170140.9217
Energy
105.9737.31
Sc 3 C
7
Sc 3 P
27
Smiles
C([H])([H])(O[H])C1=C([H])C([H])([H])[C@]2([H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H]CC1(C2CC=C(C1C2)CO)C[C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C1([H])[H])C(C([H])([H])O[H])=C([H])C2([H])[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.33953
Chi 3 P
4.52564
Chi V 0
7.30058
Chi V 1
4.45747
Chi V 2
4.47943
C Count
10
Kappa 1
7.63888
Kappa 2
2.24376
Kappa 3
0.87791
Mol Log P
1.9711
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
46.496
Chi 3 Ch
0
Dipole X
-0.529730.72542
Dipole Y
-0.459930.01692
Dipole Z
-0.48914-0.54805
Iac Mean
1.15417
In Ch Ikey
RXBQNMWIQKOSCS-RKDXNWHRSA-NRXBQNMWIQKOSCS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.7886097949.78949.979281
Suppress
0
Tcm Name
柴胡(北柴胡)青蒿
Admet Bbb
0.067
Chi V 3 C
1.27493
Chi V 3 P
3.76524
Es Sum D O
0
Es Sum T N
0
E Adj Equ
119.888
E Adj Mag
199.421
Hba Count
0
Hbd Count
1
Iac Total
31.1627
Jurs Rasa
0.848580.8526
Jurs Rncg
0.50184
Jurs Rncs
21.938623.5518
Jurs Rpcg
1
Jurs Rpcs
37.19538.4027
Jurs Rpsa
0.147390.15141
Jurs Sasa
296.594309.952
Jurs Tasa
252.878263.022
Jurs Tpsa
43.715646.93
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
36.989438.3833
Shadow Xz
32.625833.5044
Shadow Yz
27.126529.9589
Shadow Nu
1.173451.40779
Tcm Name2
CHAI HU
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/myrtenol.mol2/TCM_database/2003_3d_all/6121.mol2
Reference
2, 1612, 1613
Chi V 3 Ch
0
Dipole Mag
0.855210.90932
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
9.049
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.35453
Kappa 2 Am
2.09955
Kappa 3 Am
0.80673
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
2.24
Es Sum Dss C
1.289
Es Sum S Ch3
4.655
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.203-233.147
Jurs Dpsa 3
30.233332.5129
Jurs Fnsa 1
0.874590.8761
Jurs Fnsa 2
-0.68308-0.68425
Jurs Fnsa 3
-0.09385-0.09691
Jurs Fpsa 1
0.123890.1254
Jurs Fpsa 2
0.007980.00808
Jurs Fpsa 3
0.007980.00808
Jurs Pnsa 1
259.399271.549
Jurs Pnsa 2
-202.594-212.084
Jurs Pnsa 3
-27.8352-30.037
Jurs Ppsa 1
37.19538.4027
Jurs Ppsa 3
2.398022.47588
Jurs Wnsa 1
76.935984.1673
Jurs Wnsa 2
-60.0882-65.736
Jurs Wnsa 3
-8.25575-9.31004
Jurs Wpsa 1
11.031811.903
Jurs Wpsa 3
0.711240.7674
Num Pi Bonds
0
Tcm Name En
Artemisia annuaChinese Thorowax
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
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
2.791
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.577
Es Sum Sss Nh
0
Es Sum Ssss C
0.478
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.782
Admet Ext Ppb
-3.09948
Drug Likeness
0.569
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
1
Es Count Dss C
1
Es Count S Ch3
2
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
16
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.32771.35789
Shadow Xyfrac
0.650470.66183
Shadow Xzfrac
0.592330.66434
Shadow Yzfrac
0.606170.67156
Strain Energy
3.063.16
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
317.956
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.039538.42608
Shadow Ylength
6.748667.21378
Shadow Zlength
5.985286.85114
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C2CC=C(C1C2)CO)CCC1([C@@H]2CC=C([C@H]1C2)CO)C
Molecular Savol
272.649
Molecule Weight
152.26
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.16441
Admet Solubility
-2.047
Canonical Smiles
CC1(C2CC=C(C1C2)CO)C
Herb Alias Names
Myrtenol515-00-4(-)-MYRTENOL, 97Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-(-)-Pin-2-ene-10-olalpha-Pinene-10-ol(+/-)-Myrtenol6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol
Minimized Energy
102.9134.15
Molecular Weight
152.120
Molecular Volume
142.68146.11
Molecular Weight
152.23 g/mol152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.885
Admet Ext Hepatotoxic
-6.38906
Admet Unknown Alog P98
0
Molecular Surface Area
175.35
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.164
Admet Ext Ppb Applicability#Md
9.44989
Fda Maximum Daily Dose (Fdamdd)
0.7260.984
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.99895
Admet Ext Ppb Applicability#Mdpvalue
0.981048
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
8.83219
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.391357
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.542438
Quantitative Estimate Of Drug Likeness（Qed）
0.569