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Herb: 2Ingredient: 1Reference: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26475
- Core Entity Id
- 32616
- Source Entity Count
- 1
- Preferred Name
- Miltirone
- Name En
- Pubchem Id
- 160142
- Smiles Canonical
- CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
- Molecular Formula
- C19H22O2
- Molecular Weight
- 282.3830
- Inchikey
- FEFAIBOZOKSLJR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
- Isomeric Smiles
- CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
- Cas Id
- 27210-57-7
- Ob Score
- 38.7570
- Mol Logp
- 4.1053
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7270
- Polar Surface Area
- 34.1400
- Molecular Volume
- 242.8400
- Alogp
- 4.8730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miltirone Ⅱ
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Miltirone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Miltirone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Miltirone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
miltirone Ⅱ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
miltirone Ⅱ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Isopropyl-8,8-dimethyl-5,6,7,8-tetrahydro-3,4-phenanthrenedione
Role
alias
Source
TCMBank
Preferred
No
Name
2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
20-Nor-5,7,9,13-abietatetraene-11,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
27210-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
27210-57-7
Role
alias
Source
TCMBank
Preferred
No
Name
27210-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Phenanthrenedione,5,6,7,8-tetrahydro-8,8-dimethyl-2-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthrenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4N45
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6N8T
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS136736
Role
alias
Source
TCMBank
Preferred
No
Name
AK554013
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015909796
Role
alias
Source
TCMBank
Preferred
No
Name
API0026123
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap27210-57-7
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50009219
Role
alias
Source
TCMBank
Preferred
No
Name
C13715
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:34851
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:34851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:34851
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL45830
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL45830
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL45830
Role
alias
Source
HERB_v2
Preferred
No
Name
CJ-24294
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4F9266
Role
alias
Source
TCMBank
Preferred
No
Name
D02UOE
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20181683
Role
alias
Source
TCMBank
Preferred
No
Name
FEFAIBOZOKSLJR-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628947
Role
alias
Source
TCMBank
Preferred
No
Name
I14-31842
Role
alias
Source
TCMBank
Preferred
No
Name
Miltiron
Role
alias
Source
HERB_v2
Preferred
No
Name
Miltiron
Role
alias
Source
TCMBank
Preferred
No
Name
Miltiron
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-027-720-891
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_013161
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-639662
Role
alias
Source
TCMBank
Preferred
No
Name
NSC639662
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC639662
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmariquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmariquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosmariquinone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13568178
Role
alias
Source
TCMBank
Preferred
No
Name
Y0137
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1537184
Role
alias
Source
TCMBank
Preferred
No
Name
miltirone
Role
alias
Source
TCMBank
Preferred
No
Name
Miltirone; miltirone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹参; 丹蔘(鼠尾草)
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
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.
Miltirone Ⅱ2-Isopropyl-8,8-dimethyl-5,6,7,8-tetrahydro-3,4-phenanthrenedione2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-quinone20-Nor-5,7,9,13-abietatetraene-11,12-dione27210-57-73,4-Phenanthrenedione,5,6,7,8-tetrahydro-8,8-dimethyl-2-(1-methylethyl)-5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthraquinone5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthrenedione5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9CI8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dioneAC1L4N45AC1Q6N8TAIDS136736AK554013AKOS015909796API0026123Ambap27210-57-7BDBM50009219C13715CHEBI:34851CHEMBL45830CJ-24294CTK4F9266D02UOEDTXSID20181683FEFAIBOZOKSLJR-UHFFFAOYSA-NFT-0628947I14-31842MiltironMolPort-027-720-891NCI60_013161NSC-639662NSC639662RosmariquinoneSCHEMBL13568178Y0137ZINC1537184Miltirone; miltirone丹参; 丹蔘(鼠尾草)DAN SHENDanshen8.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
27210-57-7
Hit
C0223
Herb
HBIN035541HBIN035542
Npass
NPC239185
Tcmid
14857
Tcmsp
MOL007122MOL007123
Sym Map
SMIT08618SMIT08619SMIT16751
Tcm Id
2656
Pub Chem
160142
Tcmbank
TCMBANKIN002878TCMBANKIN026131TCMBANKIN056663
Etcm Ingredient
Miltironemiltirone Ⅱ
Itcmdb Generated
ITX-INGREDIENT-3F1CE4B0411AITX-INGREDIENT-C3B1CDA8F84B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
2.23438
Jy
2.265
Bic
0.78651
Cic
0.57142
Phi
3.15817
Sic
0.8699
Log D
4.873
Sc 0
21
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
4.873
Chi 0
15.3614
Chi 1
9.8262
Chi 2
9.92774
In Ch I
InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
Mol Wt
282.383
Pmi X
100.005
Cas Id
27210-57-7
Energy
21.88
Sc 3 C
12
Sc 3 P
50
Smiles
CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
Zagreb
118
37 Flag
37
Chi 3 C
2.4365
Chi 3 P
8.30937
Chi V 0
13.2472
Chi V 1
7.79676
Chi V 2
7.20596
C Count
19
Kappa 1
15.879
Kappa 2
5.57098
Kappa 3
2.592
Mol Log P
4.105300000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.177
Chi 3 Ch
0
Dipole X
0.01047
Dipole Y
-3.75421
Dipole Z
0.21668
Iac Mean
1.22119
In Ch Ikey
FEFAIBOZOKSLJR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.75698638.7569863538.75744.95106648
Suppress
01
Tcm Name
丹参; 丹蔘(鼠尾草)
Admet Bbb
0.805
Chi V 3 C
1.73756
Chi V 3 P
4.9313
Es Sum D O
24.982
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
2
Hbd Count
0
Iac Total
52.5113
Jurs Rasa
0.83269
Jurs Rncg
0.24007
Jurs Rncs
7.71699
Jurs Rpcg
0.46122
Jurs Rpcs
3.23054
Jurs Rpsa
0.1673
Jurs Sasa
460.313
Jurs Tasa
383.302
Jurs Tpsa
77.0105
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.0298
Shadow Xz
46.4653
Shadow Yz
29.5979
Shadow Nu
2.31116
Tcm Name2
DAN SHEN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5931.mol2; /TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/miltirone.mol2
Reference
2,1708, 1709
Chi V 3 Ch
0
Dipole Mag
3.76046
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
14.2462
Kappa 2 Am
4.65537
Kappa 3 Am
2.08416
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
4.179
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.963
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.922
Es Sum Dss C
0.03
Es Sum S Ch3
8.371
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-411.041
Jurs Dpsa 3
40.4384
Jurs Fnsa 1
0.94648
Jurs Fnsa 2
-1.12438
Jurs Fnsa 3
-0.08026
Jurs Fpsa 1
0.05351
Jurs Fpsa 2
0.0271
Jurs Fpsa 3
0.00759
Jurs Pnsa 1
435.677
Jurs Pnsa 2
-517.566
Jurs Pnsa 3
-36.9432
Jurs Ppsa 1
24.6357
Jurs Ppsa 3
3.49524
Jurs Wnsa 1
200.548
Jurs Wnsa 2
-238.242
Jurs Wnsa 3
-17.0054
Jurs Wpsa 1
11.3401
Jurs Wpsa 3
1.6089
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
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
3.123
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.085
Es Sum Sss Nh
0
Es Sum Ssss C
0.091
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.873
Admet Ext Ppb
3.18677
Drug Likeness
0.727
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
1
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
22
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.79538
Shadow Xyfrac
0.74734
Shadow Xzfrac
0.61964
Shadow Yzfrac
0.65517
Strain Energy
20.25
Es Count Ss Ch2
3
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
282.162
Molecular Sasa
476.306
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1646
Shadow Ylength
7.931
Shadow Zlength
5.69609
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
Molecular Savol
414.859
Molecule Weight
272.32282.41
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.71491
Admet Solubility
-6.314
Canonical Smiles
CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O
Herb Alias Names
27210-57-7MiltironRosmariquinone8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dioneCHEMBL45830CHEBI:34851NSC639662NSC 639662Rosmariquinone2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione
Minimized Energy
1.63
Molecular Weight
272.100282.160
Molecular Volume
242.84
Molecular Weight
282.3844.951066
Molecule Formula
C19H23O2
Num Macro Chains
0
Molecular Formula
C16H16O4C19H22O2
Molecular Formula
272.32C19H22O2
Molecular Formula
C19H22O2
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
8618.0
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
-5.774
Admet Ext Hepatotoxic
-4.18948
Admet Unknown Alog P98
0
Molecular Surface Area
309.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
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
0.147
Admet Ext Ppb Applicability#Md
9.99851
Fda Maximum Daily Dose (Fdamdd)
0.2430.866
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.214
Admet Ext Ppb Applicability#Mdpvalue
0.904975
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
9.74069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.084808
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.151918
Quantitative Estimate Of Drug Likeness（Qed）
0.5080.727