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Herb: 1Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19354
- Core Entity Id
- 24693
- Source Entity Count
- 1
- Preferred Name
- Formyltanshinone
- Name En
- Pubchem Id
- 14609847
- Smiles Canonical
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C=O
- Molecular Formula
- C18H10O4
- Molecular Weight
- 290.2740
- Inchikey
- QMOPNCBGTRJHHI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H10O4/c1-9-8-22-18-13-6-5-11-10(7-19)3-2-4-12(11)15(13)17(21)16(20)14(9)18/h2-8H,1H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C=O
- Cas Id
- Ob Score
- 73.4446
- Mol Logp
- 3.5997
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5070
- Polar Surface Area
- 64.3400
- Molecular Volume
- 207.5100
- Alogp
- 3.3570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Formyltanshinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Formyltanshinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Formyltanshinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Formyltanshinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
formyltanshinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
formyltanshinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026675
Npass
NPC75555
Tcmsp
MOL007058
Sym Map
SMIT08569
Tcm Id
4326
Pub Chem
14609847
Tcmbank
TCMBANKIN041956
Etcm Ingredient
formyltanshinone
Itcmdb Generated
ITX-INGREDIENT-279A40A0324E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64124
Jx
2.13535
Jy
2.19794
Bic
0.70431
Cic
0.81818
Phi
2.45044
Sic
0.81652
Log D
3.357
Sc 0
22
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
3.357
Chi 0
15.4304
Chi 1
10.6302
Chi 2
9.75956
In Ch I
InChI=1S/C18H10O4/c1-9-8-22-18-13-6-5-11-10(7-19)3-2-4-12(11)15(13)17(21)16(20)14(9)18/h2-8H,1H3
Mol Wt
290.2740000000001
Pmi X
112.681
Energy
52.64
Sc 3 C
10
Sc 3 P
58
Zagreb
126
37 Flag
37
Chi 3 C
1.55382
Chi 3 P
9.31462
Chi V 0
11.6744
Chi V 1
6.81582
Chi V 2
5.32942
C Count
18
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.25921
Mol Log P
3.599720000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.624
Chi 3 Ch
0
Dipole X
-1.53994
Dipole Y
-4.0314
Dipole Z
0.00018
Iac Mean
1.36631
In Ch Ikey
QMOPNCBGTRJHHI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
73.44462273.445
Suppress
0
Admet Bbb
-0.136
Chi V 3 C
0.72227
Chi V 3 P
4.10209
Es Sum D O
36.109
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
43.7221
Jurs Rasa
0.66411
Jurs Rncg
0.20864
Jurs Rncs
4.42641
Jurs Rpcg
0.2573
Jurs Rpcs
1.98867
Jurs Rpsa
0.33588
Jurs Sasa
444.052
Jurs Tasa
294.903
Jurs Tpsa
149.149
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
81.3671
Shadow Xz
40.7759
Shadow Yz
21.6221
Shadow Nu
4.2512
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/formyltanshinone.mol2
Chi V 3 Ch
0
Dipole Mag
4.31549
Es Sum Aa N
0
Es Sum Aa O
5.494
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7097
Kappa 2 Am
4.2416
Kappa 3 Am
1.52639
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
10.12
Es Sum Aa Nh
0
Es Sum Aaa C
1.254
Es Sum Aas C
2.817
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.742
Es Sum Dss C
-1.113
Es Sum S Ch3
1.74
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.848
Jurs Dpsa 3
59.7863
Jurs Fnsa 1
0.74979
Jurs Fnsa 2
-1.137
Jurs Fnsa 3
-0.10934
Jurs Fpsa 1
0.2502
Jurs Fpsa 2
0.22956
Jurs Fpsa 3
0.0253
Jurs Pnsa 1
332.95
Jurs Pnsa 2
-504.884
Jurs Pnsa 3
-48.5502
Jurs Ppsa 1
111.102
Jurs Ppsa 3
11.2361
Jurs Wnsa 1
147.847
Jurs Wnsa 2
-224.195
Jurs Wnsa 3
-21.5588
Jurs Wpsa 1
49.3351
Jurs Wpsa 3
4.9894
Num Pi Bonds
0
Admet Psa 2 D
64.456
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
0
Es Count Ss O
0
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
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.357
Admet Ext Ppb
3.22363
Drug Likeness
0.507
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
1
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.1706
Shadow Xyfrac
0.69328
Shadow Xzfrac
0.82952
Shadow Yzfrac
0.78319
Strain Energy
34.01
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
290.058
Molecular Sasa
453.453
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4558
Shadow Ylength
8.11886
Shadow Zlength
3.4004
Admet Bbb Level
2
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C=O
Molecular Savol
409.721
Molecule Weight
290.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.77702
Admet Solubility
-5.282
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C=O
Minimized Energy
18.63
Molecular Weight
290.060
Molecular Volume
207.51
Molecular Weight
290.28
Num Macro Chains
0
Molecular Formula
C18H10O4
Molecular Formula
C18H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
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
1
Molecular Polar Sasa
113.908
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.051
Admet Ext Hepatotoxic
-0.056845
Admet Unknown Alog P98
0
Molecular Surface Area
270.87
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
4
Molecular Polar Surface Area
64.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
10.7762
Fda Maximum Daily Dose (Fdamdd)
0.871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5347
Admet Ext Ppb Applicability#Mdpvalue
0.603124
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
10.901
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008451
Quantitative Estimate Of Drug Likeness（Qed）
0.507