ITCMDBv1
IngredientID 32444

Cryptopimaric acid

C20H30O2

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32444
Core Entity Id
39254
Source Entity Count
1
Preferred Name
Cryptopimaric acid
Name En
Pubchem Id
221580
Smiles Canonical
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
Molecular Formula
C20H30O2
Molecular Weight
302.4580
Inchikey
MHVJRKBZMUDEEV-KRFUXDQASA-N
Inchi
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Isomeric Smiles
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
Cas Id
471-74-9
Ob Score
39.5840
Mol Logp
5.2062
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.7110
Polar Surface Area
37.2900
Molecular Volume
270.9600
Alogp
4.9070

Names

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

Name
Sandaracopimaric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cryptopimaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cryptopimaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cryptopimaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cryptopimaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptopimaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sandaracopimaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sandaracopimaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sandaracopimaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sandaracopimaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sandaracopimaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸡毛松;七姑;慈菇;臭柏;愁白;柳杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麒麟竭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI MAO SONG;CI GU;CHOU BAI;LIU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QI LIN JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Draco Yellowvine*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Imbricate Podocarpus;Oldworld Arrowhead Corm;Savin ;Chinese Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Sandaracopimaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.8(14)-Isopimaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.8(14)-Isopimaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
471-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
471-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptopimaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptopimaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPIMARIC ACID (D)
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOPIMARIC ACID (D)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodextropimaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodextropimaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
P4BJH0IA3Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
P4BJH0IA3Z
Role
alias
Source
HERB_v2
Preferred
No
Name
SANDARACOPIMARIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P4BJH0IA3Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P4BJH0IA3Z
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sandaracopimaric Acid鸡毛松;七姑;慈菇;臭柏;愁白;柳杉麒麟竭JI MAO SONG;CI GU;CHOU BAI;LIU SHANQI LIN JIEDraco Yellowvine*Imbricate Podocarpus;Oldworld Arrowhead Corm;Savin ;Chinese Cedar(-)-Sandaracopimaric acid.delta.8(14)-Isopimaric acid471-74-9ISOPIMARIC ACID (D)Isodextropimaric acidP4BJH0IA3ZUNII-P4BJH0IA3Z

Cross References

Trusted external identifiers retained for this final record.

Cas
471-74-9
Herb
HBIN021790HBIN042953
Npass
NPC161923NPC183503
Tcmid
1922123721308314288
Tcmsp
MOL002840
Sym Map
SMIT05013SMIT19152SMIT26627
Pub Chem
221580
Tcmbank
TCMBANKIN041790TCMBANKIN051010TCMBANKIN059643
Etcm Ingredient
Cryptopimaric acidsandaracopimaric acid
Itcmdb Generated
ITX-INGREDIENT-4603413A960BITX-INGREDIENT-8C8088EF57FDITX-INGREDIENT-9954806041F9ITX-INGREDIENT-D0B5D070CE6EITX-INGREDIENT-ED839EE025CF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.459433.78875
Jx
1.959851.97436
Jy
1.981171.99557
Bic
0.727550.79681
Cic
0.670671
Phi
3.67405
Sic
0.775750.8496
Log D
4.7114.748
Sc 0
22
Sc 1
24
Sc 2
39
Type
Other ingredients
Alog P
4.907
Chi 0
16.1734
Chi 1
10.2506
Chi 2
10.4234
In Ch I
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Mol Wt
302.458
Pmi X
100.157103.918
Cas Id
471-74-9
Energy
30.869.28
Sc 3 C
16
Sc 3 P
55
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])C(=C([H])[C@@](C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@]3([H])[C@](C([H])([H])[H])(C(=O)O[H])C1([H])[H]CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
Zagreb
126
37 Flag
37
Chi 3 C
2.98756
Chi 3 P
9.25158
Chi V 0
14.3217
Chi V 1
8.810548.83741
Chi V 2
8.69378.77551
C Count
20
Kappa 1
16.8438
Kappa 2
5.52268
Kappa 3
2.51239
Mol Log P
5.206200000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
90.334
Chi 3 Ch
0
Dipole X
1.763992.11732
Dipole Y
6.379896.44067
Dipole Z
-0.10180.03496
Iac Mean
1.16879
In Ch Ikey
MHVJRKBZMUDEEV-KRFUXDQASA-N
Is Chiral
0
Ob Score
39.58439.58402939.58402935
Suppress
01
Tcm Name
鸡毛松;七姑;慈菇;臭柏;愁白;柳杉麒麟竭
Admet Bbb
0.76
Chi V 3 C
2.380452.49027
Chi V 3 P
7.383717.42953
Es Sum D O
11.94811.954
Es Sum T N
0
E Adj Equ
329.534
E Adj Mag
490.261
Hba Count
1
Hbd Count
0
Iac Total
60.7776
Jurs Rasa
0.823460.84345
Jurs Rncg
0.228840.22951
Jurs Rncs
10.03328.87609
Jurs Rpcg
0.815040.82272
Jurs Rpcs
0.794832.75596
Jurs Rpsa
0.156540.17653
Jurs Sasa
464.751471.928
Jurs Tasa
388.616391.997
Jurs Tpsa
72.75483.3124
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
70.716173.4741
Shadow Xz
59.91660.3979
Shadow Yz
32.478934.2807
Shadow Nu
2.03452.2076
Tcm Name2
JI MAO SONG;CI GU;CHOU BAI;LIU SHANQI LIN JIE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1727.mol2/TCM_database/2007_3d_all/19236.mol2
Reference
6, 520, 544, 658660, 5352
Chi V 3 Ch
0
Dipole Mag
6.678646.72215
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
9.8349.84
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.985
Kappa 2 Am
5.05656
Kappa 3 Am
2.25883
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.0164.033
Es Sum Dds N
0
Es Sum Ds Ch
4.5194.55
Es Sum Dss C
0.9941.004
Es Sum S Ch3
6.6616.687
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-462.819-465.165
Jurs Dpsa 3
44.92947.2697
Jurs Fnsa 1
0.992830.99792
Jurs Fnsa 2
-1.43323-1.44477
Jurs Fnsa 3
-0.09613-0.09827
Jurs Fpsa 1
0.002070.00716
Jurs Fpsa 2
0.000660.00232
Jurs Fpsa 3
0.000540.00189
Jurs Pnsa 1
463.785468.547
Jurs Pnsa 2
-671.458-676.379
Jurs Pnsa 3
-44.6735-46.3755
Jurs Ppsa 1
0.96613.38136
Jurs Ppsa 3
0.25550.89421
Jurs Wnsa 1
215.545221.12
Jurs Wnsa 2
-312.061-319.202
Jurs Wnsa 3
-20.762-21.8859
Jurs Wpsa 1
0.448991.59576
Jurs Wpsa 3
0.118740.422
Num Pi Bonds
0
Tcm Name En
Draco Yellowvine*Imbricate Podocarpus;Oldworld Arrowhead Corm;Savin ;Chinese Cedar
Admet Psa 2 D
38.116
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
7.5157.545
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.8660.902
Es Sum Sss Nh
0
Es Sum Ssss C
-0.151-0.227
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.907
Admet Ext Ppb
3.321094.99665
Drug Likeness
0.711
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
1
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.463532.47485
Shadow Xyfrac
0.675950.70366
Shadow Xzfrac
0.653870.69655
Shadow Yzfrac
0.666660.68667
Strain Energy
2.944.34
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
302.225
Molecular Sasa
501.551
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.708613.7801
Shadow Ylength
7.577347.63146
Shadow Zlength
6.242116.73802
Admet Bbb Level
0
Isomeric Smiles
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
Molecular Savol
429.161
Molecule Weight
302.5
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0992
Admet Solubility
-5.778-5.779
Canonical Smiles
CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
Herb Alias Names
SANDARACOPIMARIC ACID471-74-9(-)-Sandaracopimaric acidIsodextropimaric acidISOPIMARIC ACID (D).delta.8(14)-Isopimaric acidUNII-P4BJH0IA3ZP4BJH0IA3Zdelta8(14)-Isopimaric acid
Minimized Energy
26.526.34
Molecular Weight
302.220
Molecular Volume
270.96275.08
Molecular Weight
302.451302.5 g/mol
Num Macro Chains
0
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5013.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.948-5.95
Admet Ext Hepatotoxic
-5.86399-6.15752
Admet Unknown Alog P98
0
Molecular Surface Area
344.75346.36
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
7.374137.37787
Fda Maximum Daily Dose (Fdamdd)
0.2420.516
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.165999.17605
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.1070.108
Admet Ext Hepatotoxic Applicability#Md
8.850599.43801
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.3281420.33159
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2554820.533048
Quantitative Estimate Of Drug Likeness（Qed）
0.711