ITCMDBv1
IngredientID 16164

Danshenxinkun d

C21H20O4

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16164
Core Entity Id
21136
Source Entity Count
1
Preferred Name
Danshenxinkun d
Name En
Pubchem Id
127172
Smiles Canonical
Cc1cccc2c3c(ccc12)C(=O)C1=C(OC[C@H](C)[C@]1(C)CO)C3=O
Molecular Formula
C21H20O4
Molecular Weight
336.3870
Inchikey
LOLTUKHHUOCHAV-UHFFFAOYSA-N
Inchi
InChI=1S/C21H20O4/c1-11-5-4-6-14-13(11)7-8-15-16(14)19(24)20-17(18(15)23)21(3,10-22)12(2)9-25-20/h4-8,12,22H,9-10H2,1-3H3
Isomeric Smiles
CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C
Cas Id
Ob Score
Mol Logp
3.4462
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8660
Polar Surface Area
63.6000
Molecular Volume
271.6500
Alogp
3.0170

Names

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

Name
Danshenxinkun D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Danshenxinkun D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Danshenxinkun d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Danshenxinkun d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
danshenxinkun D
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
4-(HYDROXYMETHYL)-3,4,8-TRIMETHYL-2,3-DIHYDRO-1-OXATETRAPHENE-5,12-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Phenanthro(3,2-b)pyran-7,12(8H)-dione, 9,10-dihydro-8-(hydroxymethyl)-4,8,9-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Phenanthro(3,2-b)pyran-7,12(8H)-dione, 9,10-dihydro-8-(hydroxymethyl)-4,8,9-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Phenanthro(3,2-b)pyran-7,12(8H)-dione, 9,10-dihydro-8-(hydroxymethyl)-4,8,9-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione
Role
alias
Source
TCMBank
Preferred
No
Name
98873-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
98873-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
98873-76-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2RKM
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6KFS
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040760055
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760055
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0089389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0089389
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8D9570
Role
alias
Source
TCMBank
Preferred
No
Name
DA-62655
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62655
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50913035
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50913035
Role
alias
Source
itcmdb_public
Preferred
No
Name
Danshenxinkun D
Role
alias
Source
TCMBank
Preferred
No
Name
FS-6975
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6975
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-125125
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-125125
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-338-110
Role
alias
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
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

Aliases

Additional names normalized into the restored final schema.

丹蔘(鼠尾草)Salvia spp4-(HYDROXYMETHYL)-3,4,8-TRIMETHYL-2,3-DIHYDRO-1-OXATETRAPHENE-5,12-DIONE7H-Phenanthro(3,2-b)pyran-7,12(8H)-dione, 9,10-dihydro-8-(hydroxymethyl)-4,8,9-trimethyl-8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione98873-76-8AC1L2RKMAC1Q6KFSAKOS040760055CS-0089389CTK8D9570DA-62655DTXSID50913035FS-6975HY-125125MolPort-039-338-1108.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal丹参DAN SHENDanshen

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022656
Npass
NPC303494
Tcmid
4634
Sym Map
SMIT14895
Tcm Id
5166
Pub Chem
127172
Tcmbank
TCMBANKIN041210TCMBANKIN055593
Etcm Ingredient
Danshenxinkun D
Itcmdb Generated
ITX-INGREDIENT-44D85502862FITX-INGREDIENT-E48D756DB2FB

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16385
Jx
1.99359
Jy
2.05079
Bic
0.80231
Cic
0.47999
Phi
3.46152
Sic
0.89663
Log D
3.017
Sc 0
25
Sc 1
28
Sc 2
44
Type
Other ingredients
Alog P
3.017
Chi 0
17.9304
Chi 1
11.8969
Chi 2
11.3001
In Ch I
InChI=1S/C21H20O4/c1-11-5-4-6-14-13(11)7-8-15-16(14)19(24)20-17(18(15)23)21(3,10-22)12(2)9-25-20/h4-8,12,22H,9-10H2,1-3H3
Mol Wt
336.3870000000001
Pmi X
133.202
Energy
32.41
Sc 3 C
14
Sc 3 P
67
Smiles
c1([H])c([H])c(c(C(=O)C(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])O[H])C([H])([H])[H])=C2C3=O)c3c([H])c4[H])c4c(C([H])([H])[H])c1[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.26916
Chi 3 P
10.8675
Chi V 0
14.5503
Chi V 1
8.4998
Chi V 2
7.30816
C Count
21
Kappa 1
18.3673
Kappa 2
6.55785
Kappa 3
2.58765
Mol Log P
3.446220000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.62
Chi 3 Ch
0
Dipole X
1.01805
Dipole Y
0.32524
Dipole Z
1.19442
Iac Mean
1.34347
In Ch Ikey
LOLTUKHHUOCHAV-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.239
Chi V 3 C
1.47036
Chi V 3 P
5.87641
Es Sum D O
26.459
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
3
Hbd Count
1
Iac Total
60.4562
Jurs Rasa
0.7617
Jurs Rncg
0.21824
Jurs Rncs
8.55866
Jurs Rpcg
0.27203
Jurs Rpcs
2.10251
Jurs Rpsa
0.23829
Jurs Sasa
494.656
Jurs Tasa
376.781
Jurs Tpsa
117.875
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
87.7891
Shadow Xz
53.2178
Shadow Yz
30.1103
Shadow Nu
2.54379
Tcm Name2
DAN SHEN
V Adj Equ
271.958
V Adj Mag
325.212
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/danshenxinkun D.mol2
Reference
34
Chi V 3 Ch
0
Dipole Mag
1.60276
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
9.966
Es Sum Ss O
5.708
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1837
Kappa 2 Am
5.34722
Kappa 3 Am
2.01179
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.362
Es Sum Aa Nh
0
Es Sum Aaa C
1.732
Es Sum Aas C
1.873
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.039
Es Sum S Ch3
5.74
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.037
Jurs Dpsa 3
58.3913
Jurs Fnsa 1
0.83056
Jurs Fnsa 2
-1.50484
Jurs Fnsa 3
-0.10418
Jurs Fpsa 1
0.16943
Jurs Fpsa 2
0.13528
Jurs Fpsa 3
0.01387
Jurs Pnsa 1
410.846
Jurs Pnsa 2
-744.377
Jurs Pnsa 3
-51.5286
Jurs Ppsa 1
83.8096
Jurs Ppsa 3
6.86278
Jurs Wnsa 1
203.228
Jurs Wnsa 2
-368.21
Jurs Wnsa 3
-25.4889
Jurs Wpsa 1
41.4569
Jurs Wpsa 3
3.39471
Num Pi Bonds
0
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.116
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.059
Es Sum Sss Nh
0
Es Sum Ssss C
-0.779
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.018
Admet Ext Ppb
3.81671
Drug Likeness
0.866
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
3.42873
Shadow Xyfrac
0.74225
Shadow Xzfrac
0.63187
Shadow Yzfrac
0.6476
Strain Energy
29.9
Es Count Ss Ch2
2
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
336.136
Molecular Sasa
511.736
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6371
Shadow Ylength
8.0804
Shadow Zlength
5.75403
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C
Molecular Savol
450.157
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.65041
Admet Solubility
-4.84
Canonical Smiles
CC1COC2=C(C1(C)CO)C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)C
Herb Alias Names
98873-76-88-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione7H-Phenanthro(3,2-b)pyran-7,12(8H)-dione, 9,10-dihydro-8-(hydroxymethyl)-4,8,9-trimethyl-DTXSID50913035AKOS040760055FS-6975DA-62655HY-125125CS-0089389
Minimized Energy
2.51
Molecular Weight
336.140
Molecular Volume
271.65
Molecular Weight
336.381
Molecule Formula
C21H20O4
Num Macro Chains
0
Molecular Formula
C21H20O4
Molecular Formula
C21H20O4
Molecular Formula
C21H20O4
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.779
Admet Ext Hepatotoxic
-2.0172
Admet Unknown Alog P98
0
Molecular Surface Area
339.43
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.218
Admet Ext Ppb Applicability#Md
13.3137
Fda Maximum Daily Dose (Fdamdd)
0.894
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.6071
Admet Ext Ppb Applicability#Mdpvalue
0.001814
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
12.6498
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.866