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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21501
- Core Entity Id
- 27084
- Source Entity Count
- 1
- Preferred Name
- Himachalol
- Name En
- Pubchem Id
- 121536
- Smiles Canonical
- CC1=CC2C(CC1)C(CCCC2(C)C)(C)O
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- BBAMLNIPVMLTSQ-VNHYZAJKSA-N
- Inchi
- InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
- Isomeric Smiles
- CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9200
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6160
- Polar Surface Area
- 20.2300
- Molecular Volume
- 220.5400
- Alogp
- 3.7330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Himachalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Himachalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Himachalol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
himachalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-Himachalen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-2-Himachalen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
11alpha-himachal-4-en-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
11alpha-himachal-4-en-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1891-45-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1891-45-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4a,5,6,7,8,9,9a-Octahydro-3,5,5,9-tetramethyl-1H-benzocyclohepten-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4a,5,6,7,8,9,9a-Octahydro-3,5,5,9-tetramethyl-1H-benzocyclohepten-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4a-beta,5,6,7,8,9,9a-beta-Octahydro-3,5,5,9-beta-tetramethyl-1H-benzocyclohepten-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4a-beta,5,6,7,8,9,9a-beta-Octahydro-3,5,5,9-beta-tetramethyl-1H-benzocyclohepten-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5719
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5719
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70940424
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70940424
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2854768
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2854768
Role
alias
Source
itcmdb_public
Preferred
No
Name
雪松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUE SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deodar Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-2-Himachalen-7-ol(4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol11alpha-himachal-4-en-11-ol1891-45-82,4a,5,6,7,8,9,9a-Octahydro-3,5,5,9-tetramethyl-1H-benzocyclohepten-9-ol2,4a-beta,5,6,7,8,9,9a-beta-Octahydro-3,5,5,9-beta-tetramethyl-1H-benzocyclohepten-9-olCHEBI:5719DTXSID70940424SCHEMBL2854768雪松XUE SONGDeodar Cedar
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029388
Npass
NPC248636
Tcmid
9540
Tcm Id
19133191342119024743247443720
Pub Chem
121536
Tcmbank
TCMBANKIN023076TCMBANKIN056081
Etcm Ingredient
Himachalol
Itcmdb Generated
ITX-INGREDIENT-627FC2691A76ITX-INGREDIENT-EADA3D23A2C5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85221
Jx
2.35605
Jy
2.37668
Bic
0.68399
Cic
1.14778
Phi
2.9425
Sic
0.71305
Log D
3.733
Sc 0
16
Sc 1
17
Sc 2
27
Alog P
3.733
Chi 0
11.9747
Chi 1
7.32813
Chi 2
7.96192
In Ch I
InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
Mol Wt
222.372
Pmi X
103.842
Energy
35.3
Sc 3 C
11
Sc 3 P
33
Smiles
CC1=CC2C(CC1)C(CCCC2(C)C)(C)O
Zagreb
88
Chi 3 C
2.62533
Chi 3 P
5.76224
Chi V 0
11.2148
Chi V 1
6.7252
Chi V 2
6.88327
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.33976
Mol Log P
3.920000000000004
Sc 3 Ch
0
Alog P Mr
69.355
Chi 3 Ch
0
Dipole X
-0.09181
Dipole Y
-0.62015
Dipole Z
0.26718
Iac Mean
1.0872
In Ch Ikey
BBAMLNIPVMLTSQ-VNHYZAJKSA-N
Is Chiral
0
Tcm Name
雪松
Admet Bbb
0.67
Chi V 3 C
2.0513
Chi V 3 P
4.95245
Es Sum D O
0
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.90779
Jurs Rncg
0.3937
Jurs Rncs
14.005
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.0922
Jurs Sasa
385.786
Jurs Tasa
350.213
Jurs Tpsa
35.5725
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
54.4809
Shadow Xz
43.2912
Shadow Yz
40.2441
Shadow Nu
1.62241
Tcm Name2
XUE SONG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3851.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.68146
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
10.638
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.87022
Kappa 3 Am
2.2292
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
1
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
2.452
Es Sum Dss C
1.52
Es Sum S Ch3
9.05
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-385.786
Jurs Dpsa 3
29.8814
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.9899
Jurs Fnsa 3
-0.07746
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
385.786
Jurs Pnsa 2
-381.887
Jurs Pnsa 3
-29.8814
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
148.83
Jurs Wnsa 2
-147.326
Jurs Wnsa 3
-11.5278
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Deodar Cedar
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
5.731
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.034
Es Sum Sss Nh
0
Es Sum Ssss C
-0.095
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.733
Admet Ext Ppb
1.51351
Drug Likeness
0.616
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
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
26
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
1.73535
Shadow Xyfrac
0.58197
Shadow Xzfrac
0.67892
Shadow Yzfrac
0.69747
Strain Energy
4.78
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
420.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1712
Shadow Ylength
9.20377
Shadow Zlength
6.26914
Admet Bbb Level
1
Isomeric Smiles
CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O
Molecular Savol
356.186
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.55227
Admet Solubility
-4.243
Canonical Smiles
CC1=CC2C(CC1)C(CCCC2(C)C)(C)O
Herb Alias Names
1891-45-8(+)-2-Himachalen-7-ol(4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol2,4a,5,6,7,8,9,9a-Octahydro-3,5,5,9-tetramethyl-1H-benzocyclohepten-9-ol2,4a-beta,5,6,7,8,9,9a-beta-Octahydro-3,5,5,9-beta-tetramethyl-1H-benzocyclohepten-9-olCHEBI:5719SCHEMBL285476811alpha-himachal-4-en-11-olDTXSID70940424
Minimized Energy
30.52
Molecular Weight
222.200
Molecular Volume
220.54
Molecular Weight
222.37 g/mol
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.167
Admet Ext Hepatotoxic
-4.16776
Admet Unknown Alog P98
0
Molecular Surface Area
273.13
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
0.124
Admet Ext Ppb Applicability#Md
8.39507
Fda Maximum Daily Dose (Fdamdd)
0.079
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.84559
Admet Ext Ppb Applicability#Mdpvalue
0.999849
Molecular Fractional Polar Surface Area
0.074
Admet Ext Hepatotoxic Applicability#Md
9.47426
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.145528
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.241299
Quantitative Estimate Of Drug Likeness（Qed）
0.616