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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10304
- Core Entity Id
- 14613
- Source Entity Count
- 1
- Preferred Name
- Alpha-cuparenol
- Name En
- Pubchem Id
- 5316200
- Smiles Canonical
- Cc1ccc([C@]2(C)CC[C@@H](O)C2(C)C)cc1
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- AFRLMSOCDMQZOR-ZFWWWQNUSA-N
- Inchi
- InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1
- Isomeric Smiles
- CC1=CC=C(C=C1)[C@@]2(CC[C@@H](C2(C)C)O)C
- Cas Id
- 21730-88-1
- Ob Score
- 55.7006
- Mol Logp
- 3.4336
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7650
- Polar Surface Area
- 20.2300
- Molecular Volume
- 200.3100
- Alogp
- 3.6130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Cuparenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-cuparenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-cuparenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Cuparenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Cuparenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
侧柏枝节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI ZHI JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Arborvitae Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
侧柏枝节CE BAI ZHI JIEChinese Arborvitae Branch
Cross References
Trusted external identifiers retained for this final record.
Cas
21730-88-1
Herb
HBIN015472
Npass
NPC198985
Tcmid
1135430837313424367
Tcmsp
MOL008994
Sym Map
SMIT10192SMIT19155
Pub Chem
53162005318539
Tcmbank
TCMBANKIN024884
Etcm Ingredient
alpha-Cuparenol
Itcmdb Generated
ITX-INGREDIENT-31926100EFD0ITX-INGREDIENT-FCF22004C57C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
2.41533
Jy
2.43349
Bic
0.69413
Cic
1
Phi
2.61887
Sic
0.75
Log D
3.613
Sc 0
16
Sc 1
17
Sc 2
27
Alog P
3.613
Chi 0
11.9747
Chi 1
7.37684
Chi 2
7.53567
In Ch I
InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1
Mol Wt
218.34
Pmi X
49.5627
Cas Id
21730-88-1
Energy
58.93
Sc 3 C
11
Sc 3 P
37
Smiles
c1([H])c([H])c([C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C2(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1C([H])([H])[H]
Zagreb
88
Chi 3 C
2.09178
Chi 3 P
6.71755
Chi V 0
10.7482
Chi V 1
6.13004
Chi V 2
5.97429
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
1.86121
Mol Log P
3.433620000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.703
Chi 3 Ch
0
Dipole X
-0.74703
Dipole Y
-0.74429
Dipole Z
-0.16817
Iac Mean
1.12395
In Ch Ikey
AFRLMSOCDMQZOR-ZFWWWQNUSA-N
Is Chiral
0
Ob Score
55.7006162455.701
Suppress
1
Tcm Name
侧柏枝节
Admet Bbb
0.633
Chi V 3 C
1.73557
Chi V 3 P
4.86166
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
1
Iac Total
42.7104
Jurs Rasa
0.88957
Jurs Rncg
0.39507
Jurs Rncs
17.1861
Jurs Rpcg
0.99545
Jurs Rpcs
5.28941
Jurs Rpsa
0.11042
Jurs Sasa
393.956
Jurs Tasa
350.455
Jurs Tpsa
43.5013
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
58.0608
Shadow Xz
44.5748
Shadow Yz
30.3616
Shadow Nu
2.09803
Tcm Name2
CE BAI ZHI JIE
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1759.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.06783
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
10.108
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6592
Kappa 2 Am
3.59391
Kappa 3 Am
1.61637
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.77
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.656
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
8.767
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-383.329
Jurs Dpsa 3
34.4835
Jurs Fnsa 1
0.98651
Jurs Fnsa 2
-0.97983
Jurs Fnsa 3
-0.08673
Jurs Fpsa 1
0.01348
Jurs Fpsa 2
0.00081
Jurs Fpsa 3
0.00081
Jurs Pnsa 1
388.642
Jurs Pnsa 2
-386.009
Jurs Pnsa 3
-34.1643
Jurs Ppsa 1
5.31357
Jurs Ppsa 3
0.31923
Jurs Wnsa 1
153.108
Jurs Wnsa 2
-152.07
Jurs Wnsa 3
-13.4592
Jurs Wpsa 1
2.09331
Jurs Wpsa 3
0.12576
Num Pi Bonds
0
Tcm Name En
Chinese Arborvitae Branch
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
1.987
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.182
Es Sum Sss Nh
0
Es Sum Ssss C
0.057
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.613
Admet Ext Ppb
1.59203
Drug Likeness
0.765
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2.08892
Shadow Xyfrac
0.67709
Shadow Xzfrac
0.59365
Shadow Yzfrac
0.74285
Strain Energy
40.27
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
407.959
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5512
Shadow Ylength
6.83197
Shadow Zlength
5.98236
Admet Bbb Level
1
Isomeric Smiles
CC1=CC=C(C=C1)[C@@]2(CC[C@@H](C2(C)C)O)C
Molecular Savol
350.266
Molecule Weight
218.37
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.809372
Admet Solubility
-4.054
Canonical Smiles
CC1=CC=C(C=C1)C2(CCC(C2(C)C)O)C
Minimized Energy
18.66
Molecular Weight
218.170
Molecular Volume
200.31
Molecular Weight
218.335
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
Link Ingredient Id
10192.0
Num Macro Residues
0
Num Ring Assemblies
2
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
-4.66
Admet Ext Hepatotoxic
-8.09698
Admet Unknown Alog P98
0
Molecular Surface Area
265.62
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
0.127
Admet Ext Ppb Applicability#Md
8.76639
Fda Maximum Daily Dose (Fdamdd)
0.156
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7193
Admet Ext Ppb Applicability#Mdpvalue
0.9989
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
8.22439
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.816977
Quantitative Estimate Of Drug Likeness（Qed）
0.765