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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8427
- Core Entity Id
- 12536
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxycadalene
- Name En
- Pubchem Id
- 608115
- Smiles Canonical
- CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
- Molecular Formula
- C15H18O
- Molecular Weight
- 214.3080
- Inchikey
- RIWNMJBJRPCUBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3
- Isomeric Smiles
- CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
- Cas Id
- 2102-75-2
- Ob Score
- 29.3035
- Mol Logp
- 4.2856
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7510
- Polar Surface Area
- 20.2300
- Molecular Volume
- 191.3900
- Alogp
- 4.6630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxycadalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Hydroxycadalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Hydroxycadalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxycadalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxycadalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2102-75-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2102-75-2
Role
alias
Source
TCMBank
Preferred
No
Name
2102-75-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Dimethyl-5-isopropyl-2-naphthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dimethyl-5-isopropyl-2-naphthol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Dimethyl-5-isopropyl-2-naphthol
Role
alias
Source
TCMBank
Preferred
No
Name
3,8-dimethyl-5-propan-2-yl-naphthalen-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-3,8-dimethyl-2-naphthol #
Role
alias
Source
TCMBank
Preferred
No
Name
5-Isopropyl-3,8-dimethylnaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isopropyl-3,8-dimethylnaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-isopropyl-3,8-dimethyl-2-naphthalenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-isopropyl-3,8-dimethyl-naphthalen-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxycadalin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxycadalin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxycadalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxycadalene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCWU6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:197068
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197068
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451475
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451475
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL451475
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK8H5678
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30345931
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30345931
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30345931
Role
alias
Source
itcmdb_public
Preferred
No
Name
RIWNMJBJRPCUBX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
starbld0015280
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0015280
Role
alias
Source
itcmdb_public
Preferred
No
Name
木棉花; 鸡嗉子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU MIAN HUA; JI SU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bombax FIower; Evergreen Dogwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2102-75-23,8-Dimethyl-5-isopropyl-2-naphthol3,8-dimethyl-5-propan-2-yl-naphthalen-2-ol3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol5-Isopropyl-3,8-dimethyl-2-naphthol #5-Isopropyl-3,8-dimethylnaphthalen-2-ol5-isopropyl-3,8-dimethyl-2-naphthalenol5-isopropyl-3,8-dimethyl-naphthalen-2-ol7-HydroxycadalinAC1LCWU6CHEBI:197068CHEMBL451475CTK8H5678DTXSID30345931RIWNMJBJRPCUBX-UHFFFAOYSA-Nstarbld0015280木棉花; 鸡嗉子MU MIAN HUA; JI SU ZICommon Bombax FIower; Evergreen Dogwood
Cross References
Trusted external identifiers retained for this final record.
Cas
2102-75-2
Herb
HBIN013272
Npass
NPC58865
Tcmid
9868
Tcmsp
MOL005498
Sym Map
SMIT07246SMIT15816
Pub Chem
608115
Tcmbank
TCMBANKIN045825TCMBANKIN056125
Etcm Ingredient
7-Hydroxycadalene
Itcmdb Generated
ITX-INGREDIENT-873BEB347287ITX-INGREDIENT-C89972024E7D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.07781
Jx
2.85523
Jy
2.8772
Bic
0.6852
Cic
0.92218
Phi
2.72659
Sic
0.76945
Log D
4.662
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
4.663
Chi 0
11.8699
Chi 1
7.5029
Chi 2
7.21618
In Ch I
InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3
Mol Wt
214.308
Pmi X
96.0368
Cas Id
2102-75-2
Energy
27.24
Sc 3 C
7
Sc 3 P
33
Smiles
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
Zagreb
84
Chi 3 C
1.44868
Chi 3 P
5.90173
Chi V 0
10.334
Chi V 1
5.73236
Chi V 2
4.81066
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.33976
Mol Log P
4.285640000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.475
Chi 3 Ch
0
Dipole X
1.01037
Dipole Y
0.02314
Dipole Z
0.01952
Iac Mean
1.15622
In Ch Ikey
RIWNMJBJRPCUBX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.30353429.3035340429.304
Suppress
1
Tcm Name
木棉花; 鸡嗉子
Admet Bbb
0.958
Chi V 3 C
0.86957
Chi V 3 P
3.20683
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
39.3117
Jurs Rasa
0.88273
Jurs Rncg
0.40436
Jurs Rncs
18.6301
Jurs Rpcg
1
Jurs Rpcs
6.5212
Jurs Rpsa
0.11726
Jurs Sasa
392.904
Jurs Tasa
346.832
Jurs Tpsa
46.0728
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
66.1821
Shadow Xz
34.9229
Shadow Yz
30.2013
Shadow Nu
2.63295
Tcm Name2
MU MIAN HUA; JI SU ZI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/09869.mol2
Reference
1066, 1083, 1142, 1143
Chi V 3 Ch
0
Dipole Mag
1.01082
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
9.771
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1545
Kappa 2 Am
3.911
Kappa 3 Am
1.86442
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
8.295
Es Sum Aa Nh
0
Es Sum Aaa C
2.43
Es Sum Aas C
3.898
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
8.431
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.862
Jurs Dpsa 3
32.5963
Jurs Fnsa 1
0.9834
Jurs Fnsa 2
-0.87695
Jurs Fnsa 3
-0.08172
Jurs Fpsa 1
0.01659
Jurs Fpsa 2
0.00124
Jurs Fpsa 3
0.00124
Jurs Pnsa 1
386.383
Jurs Pnsa 2
-344.557
Jurs Pnsa 3
-32.1082
Jurs Ppsa 1
6.5212
Jurs Ppsa 3
0.48817
Jurs Wnsa 1
151.812
Jurs Wnsa 2
-135.378
Jurs Wnsa 3
-12.6154
Jurs Wpsa 1
2.56221
Jurs Wpsa 3
0.1918
Num Pi Bonds
0
Tcm Name En
Common Bombax FIower; Evergreen Dogwood
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.506
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
4.662
Admet Ext Ppb
3.98695
Drug Likeness
0.751
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
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
18
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.00588
Shadow Xyfrac
0.61224
Shadow Xzfrac
0.72807
Shadow Yzfrac
0.73562
Strain Energy
29.46
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
214.136
Molecular Sasa
411.271
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.238
Shadow Ylength
9.61888
Shadow Zlength
4.26821
Admet Bbb Level
0
Isomeric Smiles
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
Molecular Savol
358.383
Molecule Weight
214.33
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.621712
Admet Solubility
-5.2
Canonical Smiles
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
Herb Alias Names
2102-75-23,8-dimethyl-5-propan-2-ylnaphthalen-2-ol3,8-Dimethyl-5-isopropyl-2-naphthol5-Isopropyl-3,8-dimethylnaphthalen-2-ol7-Hydroxycadalinstarbld0015280CHEMBL451475DTXSID30345931CHEBI:197068
Minimized Energy
-2.22
Molecular Weight
214.140
Molecular Volume
191.39
Molecular Weight
214.3
Molecule Formula
C15H18O
Num Macro Chains
0
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Molecular Formula
C15H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7246.0
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
-4.972
Admet Ext Hepatotoxic
1.11658
Admet Unknown Alog P98
0
Molecular Surface Area
246.3
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
1
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
11.4554
Fda Maximum Daily Dose (Fdamdd)
0.946
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.731
Admet Ext Ppb Applicability#Mdpvalue
0.266615
Molecular Fractional Polar Surface Area
0.082
Admet Ext Hepatotoxic Applicability#Md
9.97791
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0944
Quantitative Estimate Of Drug Likeness（Qed）
0.751