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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22515
- Core Entity Id
- 28211
- Source Entity Count
- 1
- Preferred Name
- Isocryptanshinone
- Name En
- Pubchem Id
- 12310880
- Smiles Canonical
- C[C@H]1COC2=C1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C
- Molecular Formula
- C19H20O3
- Molecular Weight
- 296.3660
- Inchikey
- VUIHARLRBGHPEA-JTQLQIEISA-N
- Inchi
- InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
- Isomeric Smiles
- C[C@H]1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5999
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7340
- Polar Surface Area
- 43.3700
- Molecular Volume
- 242.1500
- Alogp
- 3.7710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocryptanshinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocryptanshinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocryptanshinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocryptanshinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocryptanshinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
isocryptotanshinone II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丹参DAN SHENDanshenisocryptotanshinone II丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030621
Tcmid
31341
Sym Map
SMIT19281
Pub Chem
12310880
Tcmbank
TCMBANKIN018375TCMBANKIN017502
Etcm Ingredient
Isocryptanshinoneisocryptotanshinone II
Itcmdb Generated
ITX-INGREDIENT-69122097E936ITX-INGREDIENT-97FD648E8742ITX-INGREDIENT-9FFFF447DAB0ITX-INGREDIENT-AAB54B5B9C66
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78875
Jx
1.93655
Jy
1.98496
Bic
0.76475
Cic
0.67067
Phi
2.76998
Sic
0.8496
Log D
3.771
Sc 0
22
Sc 1
25
Sc 2
40
Type
Other ingredients
Alog P
3.771
Chi 0
15.6459
Chi 1
10.4155
Chi 2
10.4838
In Ch I
InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Mol Wt
296.366
Pmi X
111.775
Energy
41.56
Sc 3 C
13
Sc 3 P
59
Smiles
C1([H])([H])C([H])([H])C([H])([H])c(c(C(=O)C(OC([H])([H])[C@]2([H])C([H])([H])[H])=C2C3=O)c3c([H])c4[H])c4C1(C([H])([H])[H])C([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.4194
Chi 3 P
9.35067
Chi V 0
13.2852
Chi V 1
8.04311
Chi V 2
7.36477
C Count
19
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
2.18328
Mol Log P
3.599900000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.235
Chi 3 Ch
0
Dipole X
-4.8275
Dipole Y
-0.79954
Dipole Z
-0.05715
Iac Mean
1.29936
In Ch Ikey
VUIHARLRBGHPEA-JTQLQIEISA-N
Is Chiral
0
Suppress
0
Tcm Name
丹参
Admet Bbb
0.323
Chi V 3 C
1.68171
Chi V 3 P
5.40821
Es Sum D O
25.748
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
54.5733
Jurs Rasa
0.79505
Jurs Rncg
0.24521
Jurs Rncs
5.09705
Jurs Rpcg
0.2994
Jurs Rpcs
2.38639
Jurs Rpsa
0.20494
Jurs Sasa
452.946
Jurs Tasa
360.116
Jurs Tpsa
92.8301
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
78.5461
Shadow Xz
45.7623
Shadow Yz
29.6188
Shadow Nu
2.27607
Tcm Name2
DAN SHEN
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/4385.mol2
Reference
2,6
Chi V 3 Ch
0
Dipole Mag
4.89359
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
5.56
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.891
Kappa 2 Am
4.387
Kappa 3 Am
1.75525
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.917
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.482
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.79
Es Sum S Ch3
6.371
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-275.665
Jurs Dpsa 3
46.6737
Jurs Fnsa 1
0.8043
Jurs Fnsa 2
-1.11839
Jurs Fnsa 3
-0.08765
Jurs Fpsa 1
0.19569
Jurs Fpsa 2
0.14174
Jurs Fpsa 3
0.0154
Jurs Pnsa 1
364.306
Jurs Pnsa 2
-506.569
Jurs Pnsa 3
-39.6975
Jurs Ppsa 1
88.6401
Jurs Ppsa 3
6.97618
Jurs Wnsa 1
165.011
Jurs Wnsa 2
-229.448
Jurs Wnsa 3
-17.9808
Jurs Wpsa 1
40.1491
Jurs Wpsa 3
3.15983
Num Pi Bonds
0
Tcm Name En
Danshen
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.478
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.006
Es Sum Sss Nh
0
Es Sum Ssss C
0.059
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.771
Admet Ext Ppb
0.617266
Drug Likeness
0.734
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
0
Es Count Dss C
4
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.89211
Shadow Xyfrac
0.75159
Shadow Xzfrac
0.62228
Shadow Yzfrac
0.64507
Strain Energy
23.9
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
296.141
Molecular Sasa
471.353
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9376
Shadow Ylength
8.07768
Shadow Zlength
5.68416
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
Molecular Savol
411.531
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.58679
Admet Solubility
-5.68
Canonical Smiles
CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
Minimized Energy
17.66
Molecular Weight
296.140
Molecular Volume
242.15
Molecular Weight
296.36
Num Macro Chains
0
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.63
Admet Ext Hepatotoxic
-4.8547
Admet Unknown Alog P98
0
Molecular Surface Area
300.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
10.9593
Fda Maximum Daily Dose (Fdamdd)
0.253
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6884
Admet Ext Ppb Applicability#Mdpvalue
0.508034
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
10.3502
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005702
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.039657
Quantitative Estimate Of Drug Likeness（Qed）
0.579