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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39130
- Core Entity Id
- 70961
- Source Entity Count
- 1
- Preferred Name
- 18-nordehydroabietan-4alpha-ol
- Name En
- Pubchem Id
- 15605917
- Smiles Canonical
- CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)O)C
- Molecular Formula
- C19H28O
- Molecular Weight
- 272.4320
- Inchikey
- SOJWLJKPIIODOH-GUDVDZBRSA-N
- Inchi
- InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
- Isomeric Smiles
- CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5650
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7940
- Polar Surface Area
- 20.2300
- Molecular Volume
- 257.5900
- Alogp
- 4.8230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
18-Nordehydroabietan-4alpha-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
18-nordehydroabietan-4alpha-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18-nordehydroabietan-4alpha-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18-nordehydroabietan-4alpha-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,4AS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4AS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenanthrol, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenanthrol, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Norabieta-8,11,13-trien-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18-Norabieta-8,11,13-trien-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Norabieta-8,11,13-trien-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
18-Norabieta-8,11,13-trien-4|A-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-nordehydroabietan-4α-ol
Role
alias
Source
TCMBank
Preferred
No
Name
22478-65-5
Role
alias
Source
HERB_v2
Preferred
No
Name
22478-65-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962385
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962385
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017269
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0017269
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9614
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9614
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1608
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1608
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4AS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol1-Phenanthrol, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-18-Norabieta-8,11,13-trien-418-Norabieta-8,11,13-trien-4-ol18-Norabieta-8,11,13-trien-4|A-ol18-nordehydroabietan-4α-ol22478-65-5A-olAKOS032962385CS-0017269FS-9614HY-N1608
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002141
Npass
NPC38807
Tcmid
1572631723
Tcm Id
21358
Pub Chem
15605917
Tcmbank
TCMBANKIN044375
Etcm Ingredient
18-Nordehydroabietan-4alpha-ol
Itcmdb Generated
ITX-INGREDIENT-3C9236F95644
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64643
Jx
2.05267
Jy
2.06514
Bic
0.78521
Cic
0.67548
Phi
3.24526
Sic
0.8437
Log D
4.823
Sc 0
20
Sc 1
22
Sc 2
35
Alog P
4.823
Chi 0
14.5436
Chi 1
9.34398
Chi 2
9.66161
In Ch I
InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
Mol Wt
272.4319999999999
Pmi X
82.0202
Energy
20.4
Sc 3 C
13
Sc 3 P
48
Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)O)C
Zagreb
114
Chi 3 C
2.62982
Chi 3 P
7.91492
Chi V 0
13.3695
Chi V 1
8.20127
Chi V 2
7.79073
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
2.39062
Mol Log P
4.565000000000005
Sc 3 Ch
0
Alog P Mr
84.932
Chi 3 Ch
0
Dipole X
0.97688
Dipole Y
1.24654
Dipole Z
-0.05267
Iac Mean
1.0992
In Ch Ikey
SOJWLJKPIIODOH-GUDVDZBRSA-N
Is Chiral
0
Admet Bbb
1.007
Chi V 3 C
1.87111
Chi V 3 P
6.01243
Es Sum D O
0
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
0
Hbd Count
0
Iac Total
52.7616
Jurs Rasa
0.91362
Jurs Rncg
0.35099
Jurs Rncs
13.6894
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.08637
Jurs Sasa
451.528
Jurs Tasa
412.527
Jurs Tpsa
39.0012
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
71.836
Shadow Xz
50.3635
Shadow Yz
31.4339
Shadow Nu
2.06905
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6367.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.58459
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
10.803
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1314
Kappa 2 Am
4.59299
Kappa 3 Am
2.1454
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.086
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.499
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
8.974
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-451.528
Jurs Dpsa 3
34.3501
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.1103
Jurs Fnsa 3
-0.07608
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
451.528
Jurs Pnsa 2
-501.331
Jurs Pnsa 3
-34.3501
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
203.878
Jurs Wnsa 2
-226.365
Jurs Wnsa 3
-15.51
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
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
5.601
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.015
Es Sum Sss Nh
0
Es Sum Ssss C
-0.314
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.823
Admet Ext Ppb
0.507093
Drug Likeness
0.794
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
28
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.54267
Shadow Xyfrac
0.73846
Shadow Xzfrac
0.62403
Shadow Yzfrac
0.66858
Strain Energy
15.58
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
272.214
Molecular Sasa
477.995
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9223
Shadow Ylength
7.52792
Shadow Zlength
6.24548
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)O)C
Molecular Savol
408.495
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.47688
Admet Solubility
-5.5
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)O)C
Herb Alias Names
18-Norabieta-8,11,13-trien-4-ol22478-65-518-Norabieta-8,11,13-trien-4|A-ol(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol(1R,4AS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-olHY-N1608AKOS032962385FS-9614CS-00172691-Phenanthrol, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-
Minimized Energy
4.82
Molecular Weight
272.210
Molecular Volume
257.59
Molecular Weight
0
Num Macro Chains
0
Molecular Formula
C19H28O
Molecular Formula
C19H28O
Molecular Formula
C19H28O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.115
Admet Ext Hepatotoxic
-4.34129
Admet Unknown Alog P98
0
Molecular Surface Area
312.63
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
0.109
Admet Ext Ppb Applicability#Md
7.82831
Fda Maximum Daily Dose (Fdamdd)
0.462
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6887
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.064
Admet Ext Hepatotoxic Applicability#Md
8.68189
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000631
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.6182
Quantitative Estimate Of Drug Likeness（Qed）
0.794