ITCMDBv1
IngredientID 15244

Coronarin a

C20H28O2

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15244
Core Entity Id
20110
Source Entity Count
1
Preferred Name
Coronarin a
Name En
Pubchem Id
24851535
Smiles Canonical
CC1(CCCC2(C1CC(C(=C)C2C=CC3=COC=C3)O)C)C
Molecular Formula
C20H28O2
Molecular Weight
300.4420
Inchikey
RHCBUXSXDFNUAG-UDMCIFMYSA-N
Inchi
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C
Cas Id
Ob Score
Mol Logp
5.0624
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.7740
Polar Surface Area
33.3700
Molecular Volume
271.6500
Alogp
4.2550

Names

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

Name
Coronarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coronarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coronarin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Coronarin A
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Coronarin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R,4aS,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-2-naphthalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-2-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
119188-33-9
Role
alias
Source
HERB_v2
Preferred
No
Name
119188-33-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenol, 4-[(1E)-2-(3-furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-, (2S,4R,4aS,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenol, 4-[(1E)-2-(3-furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-, (2S,4R,4aS,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948149
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948149
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL64407
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL64407
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62464
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62464
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3628
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3628
Role
alias
Source
itcmdb_public
Preferred
No
Name
土羌活; 圆瓣姜花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU QIANG HUO; YUAN BAN JIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coronarious Gingerlily; Forrest GingerIiIy
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Coronarin A(2S,4R,4aS,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol(2S,4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-2-naphthalenol(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol119188-33-92-Naphthalenol, 4-[(1E)-2-(3-furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-, (2S,4R,4aS,8aS)-AKOS032948149CHEMBL64407DA-62464HY-N3628土羌活; 圆瓣姜花TU QIANG HUO; YUAN BAN JIANG HUACoronarious Gingerlily; Forrest GingerIiIy

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021515
Npass
NPC300098
Tcmid
4081
Pub Chem
24851535
Tcmbank
TCMBANKIN002568TCMBANKIN053162
Etcm Ingredient
Coronarin A
Itcmdb Generated
ITX-INGREDIENT-B8C1C9851B8DITX-INGREDIENT-4682D92862DA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97057
Jx
1.9343
Jy
1.96575
Bic
0.82157
Cic
0.48885
Phi
3.8429
Sic
0.89037
Log D
4.255
Sc 0
22
Sc 1
24
Sc 2
37
Alog P
4.255
Chi 0
15.9578
Chi 1
10.344
Chi 2
10.307
In Ch I
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1
Mol Wt
300.4420000000001
Pmi X
146.056
Energy
29.81
Sc 3 C
13
Sc 3 P
50
Smiles
CC1(CCCC2(C1CC(C(=C)C2C=CC3=COC=C3)O)C)C
Zagreb
122
Chi 3 C
2.59543
Chi 3 P
8.62338
Chi V 0
14.0098
Chi V 1
8.41616
Chi V 2
8.12042
Kappa 1
16.8438
Kappa 2
6.13586
Kappa 3
3.03999
Mol Log P
5.062400000000006
Sc 3 Ch
0
Alog P Mr
90.918
Chi 3 Ch
0
Dipole X
0.30738
Dipole Y
-2.74063
Dipole Z
-0.47359
Iac Mean
1.18296
In Ch Ikey
RHCBUXSXDFNUAG-UDMCIFMYSA-N
Is Chiral
0
Tcm Name
土羌活; 圆瓣姜花
Admet Bbb
0.633
Chi V 3 C
2.234
Chi V 3 P
6.29716
Es Sum D O
0
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
1
Hbd Count
1
Iac Total
59.1483
Jurs Rasa
0.85546
Jurs Rncg
0.27065
Jurs Rncs
11.716
Jurs Rpcg
0.42087
Jurs Rpcs
5.89585
Jurs Rpsa
0.14453
Jurs Sasa
483.352
Jurs Tasa
413.493
Jurs Tpsa
69.8593
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
78.0175
Shadow Xz
59.007
Shadow Yz
37.248
Shadow Nu
2.55214
Tcm Name2
TU QIANG HUO; YUAN BAN JIANG HUA
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1641.mol2
Reference
322, 1133
Chi V 3 Ch
0
Dipole Mag
2.79818
Es Sum Aa N
0
Es Sum Aa O
5.144
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.538
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6094
Kappa 2 Am
5.41621
Kappa 3 Am
2.61613
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.407
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.072
Es Sum Aas N
0
Es Sum D Ch2
4.235
Es Sum Dds N
0
Es Sum Ds Ch
4.352
Es Sum Dss C
0.982
Es Sum S Ch3
7.138
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-292.063
Jurs Dpsa 3
47.6037
Jurs Fnsa 1
0.80212
Jurs Fnsa 2
-1.1519
Jurs Fnsa 3
-0.08874
Jurs Fpsa 1
0.19787
Jurs Fpsa 2
0.03557
Jurs Fpsa 3
0.00974
Jurs Pnsa 1
387.708
Jurs Pnsa 2
-556.77
Jurs Pnsa 3
-42.8916
Jurs Ppsa 1
95.6444
Jurs Ppsa 3
4.7121
Jurs Wnsa 1
187.399
Jurs Wnsa 2
-269.116
Jurs Wnsa 3
-20.7318
Jurs Wpsa 1
46.2299
Jurs Wpsa 3
2.2776
Num Pi Bonds
0
Tcm Name En
Coronarious Gingerlily; Forrest GingerIiIy
Admet Psa 2 D
33.369
Es Count Aa N
0
Es Count Aa O
1
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
4.592
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.387
Es Sum Sss Nh
0
Es Sum Ssss C
0.48
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.255
Admet Ext Ppb
1.98833
Drug Likeness
0.774
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
3
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.78109
Shadow Xyfrac
0.55213
Shadow Xzfrac
0.72224
Shadow Yzfrac
0.67276
Strain Energy
7.29
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
300.209
Molecular Sasa
510.144
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4398
Shadow Ylength
9.78549
Shadow Zlength
5.6579
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=COC=C3)O)(C)C
Molecular Savol
439.475
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.70218
Admet Solubility
-5.067
Canonical Smiles
CC1(CCCC2(C1CC(C(=C)C2C=CC3=COC=C3)O)C)C
Herb Alias Names
119188-33-9(2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol2-Naphthalenol, 4-[(1E)-2-(3-furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-, (2S,4R,4aS,8aS)-(2S,4R,4aS,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-olCHEMBL64407(2S,4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]decahydro-4a,8,8-trimethyl-3-methylene-2-naphthalenol(+)-Coronarin AHY-N3628AKOS032948149DA-62464
Minimized Energy
22.52
Molecular Weight
300.210
Molecular Volume
271.65
Molecular Weight
300.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
68.8916
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.346
Admet Ext Hepatotoxic
-4.27564
Admet Unknown Alog P98
0
Molecular Surface Area
345.01
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
2
Molecular Polar Surface Area
33.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
12.7218
Fda Maximum Daily Dose (Fdamdd)
0.958
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.6057
Admet Ext Ppb Applicability#Mdpvalue
0.013876
Molecular Fractional Polar Surface Area
0.096
Admet Ext Hepatotoxic Applicability#Md
14.7663
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.774