ITCMDBv1
IngredientID 8883

(+)-8-hydroxycalamenone

C15H22O

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8883
Core Entity Id
13042
Source Entity Count
1
Preferred Name
(+)-8-hydroxycalamenone
Name En
Pubchem Id
442519
Smiles Canonical
CC1CCC(C2=C1C(=CC(=C2)C)O)C(C)C
Molecular Formula
C15H22O
Molecular Weight
218.3400
Inchikey
FDMKIGKOMRSCAW-NWDGAFQWSA-N
Inchi
InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C
Cas Id
88642-92-6
Ob Score
24.1700
Mol Logp
4.3375
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.7430
Polar Surface Area
20.2300
Molecular Volume
206.4800
Alogp
4.7980

Names

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

Name
(+)-8-Hydroxycalamenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-8-Hydroxycalamenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-8-Hydroxycalamenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-8-hydroxycalamenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-8-hydroxycalamenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-8-Hydroxycalamenene
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-8-Hydroxycalamenene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-8-hydroxycalamenone
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4S)-1-isopropyl-4,7-dimethyl-5-tetralinol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4S)-1-isopropyl-4,7-dimethyl-tetralin-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol 7betaH-cadina-1,3,5-trien-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol 7betaH-cadina-1,3,5-trien-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8S)-5,6,7,8-Tetrahydro-3,8-dimethyl-5-(1-methylethyl)-1-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8S)-5,6,7,8-Tetrahydro-3,8-dimethyl-5-(1-methylethyl)-1-naphthalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R,8S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R,8S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxycalamenene, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
88642-92-6
Role
alias
Source
HERB_v2
Preferred
No
Name
88642-92-6
Role
alias
Source
TCMBank
Preferred
No
Name
88642-92-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09938
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-WO6P8O31JY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WO6P8O31JY
Role
alias
Source
itcmdb_public
Preferred
No
Name
WO6P8O31JY
Role
alias
Source
HERB_v2
Preferred
No
Name
WO6P8O31JY
Role
alias
Source
itcmdb_public
Preferred
No
Name
葱樫木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CONG JIAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alliaceous Pencilwood*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-8-Hydroxycalamenene(1R,4S)-1-isopropyl-4,7-dimethyl-5-tetralinol(1R,4S)-1-isopropyl-4,7-dimethyl-tetralin-5-ol(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol 7betaH-cadina-1,3,5-trien-2-ol(5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol(5R,8S)-5,6,7,8-Tetrahydro-3,8-dimethyl-5-(1-methylethyl)-1-naphthalenol1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R,8S)-1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R-trans)-8-Hydroxycalamenene, (+)-88642-92-6C09938UNII-WO6P8O31JYWO6P8O31JY葱樫木CONG JIAN MUAlliaceous Pencilwood*

Cross References

Trusted external identifiers retained for this final record.

Cas
88642-92-6
Herb
HBIN013774
Tcmid
9876
Tcmsp
MOL008764
Sym Map
SMIT01152
Pub Chem
442519
Tcmbank
TCMBANKIN029110TCMBANKIN052780
Etcm Ingredient
(+)-8-Hydroxycalamenone
Itcmdb Generated
ITX-INGREDIENT-B1B491A6E112ITX-INGREDIENT-5B9E1F283B47

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.32781
Jx
2.54335
Jy
2.56606
Bic
0.76998
Cic
0.67218
Phi
3.07002
Sic
0.83195
Log D
4.797
Sc 0
16
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
4.798
Chi 0
11.8699
Chi 1
7.5029
Chi 2
7.25757
In Ch I
InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1
Mol Wt
218.34
Pmi X
106.764
Cas Id
88642-92-6
Energy
20.82
Sc 3 C
7
Sc 3 P
33
Smiles
CC1CCC(C2=C1C(=CC(=C2)C)O)C(C)C
Zagreb
84
Chi 3 C
1.47668
Chi 3 P
5.61879
Chi V 0
10.7482
Chi V 1
6.33753
Chi V 2
5.61585
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
4.337520000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.522
Chi 3 Ch
0
Dipole X
-0.64945
Dipole Y
0.5986
Dipole Z
0.0112
Iac Mean
1.12395
In Ch Ikey
FDMKIGKOMRSCAW-NWDGAFQWSA-N
Is Chiral
0
Ob Score
24.1724.17018624.17018642
Suppress
0
Tcm Name
葱樫木
Admet Bbb
1
Chi V 3 C
1.04202
Chi V 3 P
3.94221
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
42.7104
Jurs Rasa
0.90389
Jurs Rncg
0.3892
Jurs Rncs
14.7625
Jurs Rpcg
1
Jurs Rpcs
7.48731
Jurs Rpsa
0.0961
Jurs Sasa
394.664
Jurs Tasa
356.734
Jurs Tpsa
37.9297
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
66.3127
Shadow Xz
34.5741
Shadow Yz
31.5656
Shadow Nu
2.42552
Tcm Name2
CONG JIAN MU
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4000.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.88331
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
10.107
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6592
Kappa 2 Am
4.21302
Kappa 3 Am
2.04317
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
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
4.173
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.283
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
8.855
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.689
Jurs Dpsa 3
31.0527
Jurs Fnsa 1
0.98102
Jurs Fnsa 2
-0.90885
Jurs Fnsa 3
-0.07726
Jurs Fpsa 1
0.01897
Jurs Fpsa 2
0.00142
Jurs Fpsa 3
0.00142
Jurs Pnsa 1
387.177
Jurs Pnsa 2
-358.689
Jurs Pnsa 3
-30.4888
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.56389
Jurs Wnsa 1
152.805
Jurs Wnsa 2
-141.562
Jurs Wnsa 3
-12.0328
Jurs Wpsa 1
2.95497
Jurs Wpsa 3
0.22254
Num Pi Bonds
0
Tcm Name En
Alliaceous Pencilwood*
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
2.459
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.786
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
4.798
Admet Ext Ppb
3.34329
Drug Likeness
0.743
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.92245
Shadow Xyfrac
0.61728
Shadow Xzfrac
0.73027
Shadow Yzfrac
0.7127
Strain Energy
16.04
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
421.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7161
Shadow Ylength
10.0248
Shadow Zlength
4.41804
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C
Molecular Savol
362.186
Molecule Weight
218.37
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.27224
Admet Solubility
-5.003
Canonical Smiles
CC1CCC(C2=C1C(=CC(=C2)C)O)C(C)C
Herb Alias Names
(+)-8-Hydroxycalamenene88642-92-6WO6P8O31JY8-Hydroxycalamenene, (+)-UNII-WO6P8O31JY(5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol(5R,8S)-5,6,7,8-Tetrahydro-3,8-dimethyl-5-(1-methylethyl)-1-naphthalenol1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R,8S)-1-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, (5R-trans)-(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol 7betaH-cadina-1,3,5-trien-2-ol
Minimized Energy
4.78
Molecular Weight
218.170
Molecular Volume
206.48
Molecular Weight
218.33
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
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
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.379
Admet Ext Hepatotoxic
-1.66924
Admet Unknown Alog P98
0
Molecular Surface Area
250.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.123
Admet Ext Ppb Applicability#Md
9.41657
Fda Maximum Daily Dose (Fdamdd)
0.652
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2608
Admet Ext Ppb Applicability#Mdpvalue
0.983128
Molecular Fractional Polar Surface Area
0.08
Admet Ext Hepatotoxic Applicability#Md
8.29029
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.792715
Quantitative Estimate Of Drug Likeness（Qed）
0.743