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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16490
- Core Entity Id
- 21499
- Source Entity Count
- 1
- Preferred Name
- Dehydromiltirone
- Name En
- Pubchem Id
- 3082765
- Smiles Canonical
- CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
- Molecular Formula
- C19H20O2
- Molecular Weight
- 280.3670
- Inchikey
- FQRLDPKLRMEKLQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
- Isomeric Smiles
- CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
- Cas Id
- 116064-77-8
- Ob Score
- 24.5710
- Mol Logp
- 4.1859
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7230
- Polar Surface Area
- 34.1400
- Molecular Volume
- 244.2100
- Alogp
- 4.4290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydromiltirone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydromiltirone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydromiltirone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydromiltirone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-Didehydromiltirone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Didehydromiltirone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Didehydromiltirone
Role
alias
Source
itcmdb_public
Preferred
No
Name
116064-77-8
Role
alias
Source
TCMBank
Preferred
No
Name
116064-77-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
116064-77-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-isopropyl-8,8-dimethyl-7H-phenanthrene-3,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-isopropyl-8,8-dimethyl-7H-phenanthrene-3,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
280.4 g/mol
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
9186AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MIZGJ
Role
alias
Source
TCMBank
Preferred
No
Name
BG00988852
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50151273
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50151273
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50151273
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-141-877
Role
alias
Source
TCMBank
Preferred
No
Name
RPP9EW3OBQ
Role
alias
Source
HERB_v2
Preferred
No
Name
RPP9EW3OBQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13568177
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-RPP9EW3OBQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RPP9EW3OBQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC14594276
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-didehydromiltirone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丹蔘(鼠尾草);红根草;苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp;Danshen;Hispid Sage;Lightyellow Sophora
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.
1,2-Didehydromiltirone116064-77-82-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4-dione2-isopropyl-8,8-dimethyl-7H-phenanthrene-3,4-dione2-isopropyl-8,8-dimethyl-7H-phenanthrene-3,4-quinone280.4 g/mol3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione9186AFAC1MIZGJBG00988852DTXSID50151273MolPort-039-141-877RPP9EW3OBQSCHEMBL13568177UNII-RPP9EW3OBQZINC14594276丹蔘(鼠尾草);红根草;苦参Salvia spp;Danshen;Hispid Sage;Lightyellow Sophora8.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.
Cas
116064-77-8
Herb
HBIN000783HBIN023059
Npass
NPC90172
Tcmid
4949
Tcmsp
MOL007038
Sym Map
SMIT08551SMIT14956
Tcm Id
9589
Pub Chem
3082765
Tcmbank
TCMBANKIN059184TCMBANKIN050624
Etcm Ingredient
1,2-didehydromiltirone
Itcmdb Generated
ITX-INGREDIENT-816320ABA673
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91612
Jx
2.26981
Jy
2.30076
Bic
0.79808
Cic
0.47619
Phi
3.01318
Sic
0.89158
Log D
4.429
Sc 0
21
Sc 1
23
Sc 2
36
Alog P
4.429
Chi 0
15.3614
Chi 1
9.8262
Chi 2
9.92774
In Ch I
InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
Mol Wt
280.367
Pmi X
98.9988
Cas Id
116064-77-8
Energy
19.91
Sc 3 C
12
Sc 3 P
50
Smiles
CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
Zagreb
118
37 Flag
37
Chi 3 C
2.4365
Chi 3 P
8.30937
Chi V 0
12.9877
Chi V 1
7.47346
Chi V 2
6.89403
C Count
19
Kappa 1
15.879
Kappa 2
5.57098
Kappa 3
2.592
Mol Log P
4.185900000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.294
Chi 3 Ch
0
Dipole X
-0.31728
Dipole Y
-3.72124
Dipole Z
0.1377
Iac Mean
1.23196
In Ch Ikey
FQRLDPKLRMEKLQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.57124.5714055524.571406
Suppress
1
Tcm Name
丹蔘(鼠尾草);红根草;苦参
Admet Bbb
0.667
Chi V 3 C
1.72134
Chi V 3 P
4.54803
Es Sum D O
24.924
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
2
Hbd Count
0
Iac Total
50.5104
Jurs Rasa
0.83132
Jurs Rncg
0.23688
Jurs Rncs
7.46211
Jurs Rpcg
0.45791
Jurs Rpcs
3.64978
Jurs Rpsa
0.16867
Jurs Sasa
459.911
Jurs Tasa
382.336
Jurs Tpsa
77.5752
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.1911
Shadow Xz
46.677
Shadow Yz
28.9462
Shadow Nu
2.3532
V Adj Equ
212.785
V Adj Mag
254.084
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/1,2-didehydromiltirone.mol2
Chi V 3 Ch
0
Dipole Mag
3.73727
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9974
Kappa 2 Am
4.5206
Kappa 3 Am
2.01112
Num Hdonors
0
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
2
Es Count T N
0
Es Sum Aa Ch
4.094
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.558
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.986
Es Sum Dss C
-0.079
Es Sum S Ch3
8.241
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-409.191
Jurs Dpsa 3
41.5065
Jurs Fnsa 1
0.94485
Jurs Fnsa 2
-1.13758
Jurs Fnsa 3
-0.08203
Jurs Fpsa 1
0.05514
Jurs Fpsa 2
0.02816
Jurs Fpsa 3
0.00822
Jurs Pnsa 1
434.551
Jurs Pnsa 2
-523.184
Jurs Pnsa 3
-37.7229
Jurs Ppsa 1
25.3603
Jurs Ppsa 3
3.7836
Jurs Wnsa 1
199.855
Jurs Wnsa 2
-240.618
Jurs Wnsa 3
-17.3492
Jurs Wpsa 1
11.6635
Jurs Wpsa 3
1.74012
Num Pi Bonds
0
Tcm Name En
Salvia spp;Danshen;Hispid Sage;Lightyellow Sophora
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
34.601
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.952
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.067
Es Sum Sss Nh
0
Es Sum Ssss C
0.004
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.429
Admet Ext Ppb
3.34927
Drug Likeness
0.723
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
3
Es Count Dss C
3
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.82834
Shadow Xyfrac
0.74514
Shadow Xzfrac
0.62686
Shadow Yzfrac
0.64913
Strain Energy
19.12
Es Count Ss Ch2
1
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
280.146
Molecular Sasa
469.846
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2371
Shadow Ylength
7.9272
Shadow Zlength
5.62515
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
Molecular Savol
412.573
Molecule Weight
280.39
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.01009
Admet Solubility
-5.926
Canonical Smiles
CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
Herb Alias Names
116064-77-81,2-Didehydromiltirone8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dioneRPP9EW3OBQUNII-RPP9EW3OBQ2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4-dioneDTXSID501512737,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-
Minimized Energy
0.79
Molecular Weight
280.150
Molecular Volume
244.21
Molecular Weight
280.36
Molecule Formula
C19H20O2
Num Macro Chains
0
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Molecular Formula
C19H20O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8551.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.793
Admet Ext Hepatotoxic
-4.39704
Admet Unknown Alog P98
0
Molecular Surface Area
305.57
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
10.1584
Fda Maximum Daily Dose (Fdamdd)
0.802
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2976
Admet Ext Ppb Applicability#Mdpvalue
0.862458
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
9.46148
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012545
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.246246
Quantitative Estimate Of Drug Likeness（Qed）
0.723