ITCMDBv1
IngredientID 30569

Precocene ii

C13H16O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30569
Core Entity Id
37163
Source Entity Count
1
Preferred Name
Precocene ii
Name En
Pubchem Id
12565
Smiles Canonical
CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C
Molecular Formula
C13H16O3
Molecular Weight
220.2680
Inchikey
PTIDGSWTMLSGAH-UHFFFAOYSA-N
Inchi
InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
Isomeric Smiles
CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C
Cas Id
Ob Score
Mol Logp
2.8880
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.7670
Polar Surface Area
27.6900
Molecular Volume
187.2700
Alogp
2.5840

Names

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

Name
Precocene II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Precocene ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Precocene ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
precocene II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
熊耳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG ER CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mexican Ageratum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2,2-dimethyl-2H-chromene
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2,2-dimethyl-2H-chromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-2,2-dimethylchromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2,2-dimethylchromene
Role
alias
Source
HERB_v2
Preferred
No
Name
644-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
644-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ageratochromene
Role
alias
Source
HERB_v2
Preferred
No
Name
Ageratochromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
PRICOCENE II
Role
alias
Source
itcmdb_public
Preferred
No
Name
PRICOCENE II
Role
alias
Source
HERB_v2
Preferred
No
Name
Precocen 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Precocen 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Precocene 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Precocene 2
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

熊耳草XIONG ER CAOMexican Ageratum2H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-6,7-Dimethoxy-2,2-dimethyl-2H-chromene6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran6,7-dimethoxy-2,2-dimethylchromene644-06-4AgeratochromenePRICOCENE IIPrecocen 2Precocene 2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040673
Npass
NPC194626
Tcmid
17762
Pub Chem
12565
Tcmbank
TCMBANKIN040478
Etcm Ingredient
precocene II
Itcmdb Generated
ITX-INGREDIENT-FC91BB056694

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.07781
Jx
2.3905
Jy
2.51976
Bic
0.70072
Cic
0.92218
Phi
2.84268
Sic
0.76945
Log D
2.584
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.584
Chi 0
11.7591
Chi 1
7.55397
Chi 2
7.23523
In Ch I
InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
Mol Wt
220.268
Pmi X
74.4126
Energy
24.08
Sc 3 C
8
Sc 3 P
31
Zagreb
84
37 Flag
37
Chi 3 C
1.87377
Chi 3 P
5.59976
Chi V 0
10.0341
Chi V 1
5.19837
Chi V 2
4.28386
C Count
13
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.6514
Mol Log P
2.888000000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
63.376
Chi 3 Ch
0
Dipole X
0.47651
Dipole Y
0.54468
Dipole Z
0.02318
Iac Mean
1.3481
In Ch Ikey
PTIDGSWTMLSGAH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
熊耳草
Admet Bbb
0.221
Chi V 3 C
0.98861
Chi V 3 P
2.55325
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
3
Hbd Count
0
Iac Total
43.1394
Jurs Rasa
0.88151
Jurs Rncg
0.28477
Jurs Rncs
5.30913
Jurs Rpcg
0.22339
Jurs Rpcs
1.45679
Jurs Rpsa
0.11848
Jurs Sasa
394.272
Jurs Tasa
347.556
Jurs Tpsa
46.7157
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
59.1632
Shadow Xz
37.9763
Shadow Yz
31.9705
Shadow Nu
1.81354
Tcm Name2
XIONG ER CAO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/17776.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.72407
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
0
Es Sum Ss O
16.32
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3291
Kappa 2 Am
4.0147
Kappa 3 Am
2.19221
Num Hdonors
0
Num Chains
4
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
3.777
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.239
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.071
Es Sum Dss C
0
Es Sum S Ch3
7.279
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.6183
Jurs Dpsa 3
29.9908
Jurs Fnsa 1
0.5718
Jurs Fnsa 2
-0.69583
Jurs Fnsa 3
-0.05747
Jurs Fpsa 1
0.42819
Jurs Fpsa 2
0.20589
Jurs Fpsa 3
0.0186
Jurs Pnsa 1
225.445
Jurs Pnsa 2
-274.344
Jurs Pnsa 3
-22.6573
Jurs Ppsa 1
168.827
Jurs Ppsa 3
7.33355
Jurs Wnsa 1
88.8867
Jurs Wnsa 2
-108.166
Jurs Wnsa 3
-8.93312
Jurs Wpsa 1
66.5637
Jurs Wpsa 3
2.89141
Num Pi Bonds
0
Tcm Name En
Mexican Ageratum
Admet Psa 2 D
26.79
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
0
Es Count Ss O
3
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
Es Sum Sss Nh
0
Es Sum Ssss C
-0.272
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.584
Admet Ext Ppb
0.778683
Drug Likeness
0.767
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.24381
Shadow Xyfrac
0.61594
Shadow Xzfrac
0.60925
Shadow Yzfrac
0.60362
Strain Energy
17.89
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.11
Molecular Sasa
407.845
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6321
Shadow Ylength
9.03425
Shadow Zlength
5.86261
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C
Molecular Savol
356.228
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.00912
Admet Solubility
-3.656
Canonical Smiles
CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C
Herb Alias Names
644-06-4AgeratochromenePrecocene 26,7-Dimethoxy-2,2-dimethyl-2H-chromenePRICOCENE II6,7-dimethoxy-2,2-dimethylchromenePrecocen 22H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran
Minimized Energy
6.19
Molecular Weight
220.110
Molecular Volume
187.27
Molecular Weight
220.264
Num Macro Chains
0
Molecular Formula
C13H16O3
Molecular Formula
C13H16O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
2
Molecular Polar Sasa
34.7435
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.296
Admet Ext Hepatotoxic
-4.49251
Admet Unknown Alog P98
0
Molecular Surface Area
249.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
27.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.085
Admet Ext Ppb Applicability#Md
11.0816
Fda Maximum Daily Dose (Fdamdd)
0.058
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7012
Admet Ext Ppb Applicability#Mdpvalue
0.444408
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
9.58838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000613
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.199764
Quantitative Estimate Of Drug Likeness（Qed）
0.767