ITCMDBv1
IngredientID 17229

Dihydrotanshinoneⅰ

C18H14O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 4Target: 14Links: 31
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17229
Core Entity Id
22319
Source Entity Count
1
Preferred Name
Dihydrotanshinoneⅰ
Name En
Pubchem Id
11425923
Smiles Canonical
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC=C4C
Molecular Formula
C18H14O3
Molecular Weight
278.3070
Inchikey
HARGZZNYNSYSGJ-JTQLQIEISA-N
Inchi
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3
Isomeric Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C
Cas Id
Ob Score
45.0433
Mol Logp
3.2910
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6940
Polar Surface Area
43.3700
Molecular Volume
217.1100
Alogp
3.1840

Names

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

Name
Dihydrotanshinoneⅰ
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydrotanshinone I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrotanshinone I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrotanshinone I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrotanshinone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrotanshinone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
DihydrotanshinoneⅠ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrotanshinoneⅰ
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrotanshinoneⅰ
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrotanshinoneⅰ
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydrotanshinoneⅠ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
二氢丹参酮I
Role
TCM_name
Source
TCMBank
Preferred
No
Name
云南鼠尾草; 丹蔘(鼠尾草); 你丹蔘; 璃色鼠尾草; 甘西鼠尾草; 丹蔘; 基业鼠尾草; 毛地黄鼠尾草; 黄花鼠尾草; 三叶鼠尾草; 红根草; 南丹参; 紫丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN SHU WEI CAO; NI DAN SHEN; ZI DAN SHEN; XUAN FU HUA; NAN DAN SHEN; LI SE SHU WEI CAO; GAN XI SHU WEI CAO; DAN SHEN; JI YE SHU WEI CAO; MAO DI HUANG SHU WEI CAO; HUANG HUA SHU WEI CAO; SAN YE SHU WEI CAO; HONG GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Sage; Salvia spp; Chinese Sage; Chestnut Sage; Przewalsk Sage; Danshen; Hastateleaf Sage; Foxglove-like Sage; Yellowflower Sage; Threeleaf Sage; Hispid Sage; Bowley Sage; Manchurian Sage*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Dihydrotanshinone I
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
125623-97-4
Role
alias
Source
HERB_v2
Preferred
No
Name
125623-97-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
15,16-dihydrotanshinone I
Role
alias
Source
HERB_v2
Preferred
No
Name
15,16-dihydrotanshinone I
Role
alias
Source
itcmdb_public
Preferred
No
Name
15,16-dihydrotanshinone I
Role
alias
Source
TCMBank
Preferred
No
Name
562G9360V6
Role
alias
Source
itcmdb_public
Preferred
No
Name
562G9360V6
Role
alias
Source
HERB_v2
Preferred
No
Name
87205-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
87205-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015903073
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015903073
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50391428
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50391428
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_002470
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_002470
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1358724
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1358724
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIHYDROTANSHINONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIHYDROTANSHINONE
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20236187
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20236187
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrotanshinone-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
HARGZZNYNSYSGJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HARGZZNYNSYSGJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 8105
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8105
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5940466
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5940466
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPECTRUM1505825
Role
alias
Source
HERB_v2
Preferred
No
Name
SPECTRUM1505825
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinone I, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinone I, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-562G9360V6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-562G9360V6
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrotanshinone IIA
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

Aliases

Additional names normalized into the restored final schema.

Dihydrotanshinone I二氢丹参酮I云南鼠尾草; 丹蔘(鼠尾草); 你丹蔘; 璃色鼠尾草; 甘西鼠尾草; 丹蔘; 基业鼠尾草; 毛地黄鼠尾草; 黄花鼠尾草; 三叶鼠尾草; 红根草; 南丹参; 紫丹参YUN NAN SHU WEI CAO; NI DAN SHEN; ZI DAN SHEN; XUAN FU HUA; NAN DAN SHEN; LI SE SHU WEI CAO; GAN XI SHU WEI CAO; DAN SHEN; JI YE SHU WEI CAO; MAO DI HUANG SHU WEI CAO; HUANG HUA SHU WEI CAO; SAN YE SHU WEI CAO; HONG GEN CAOYunnan Sage; Salvia spp; Chinese Sage; Chestnut Sage; Przewalsk Sage; Danshen; Hastateleaf Sage; Foxglove-like Sage; Yellowflower Sage; Threeleaf Sage; Hispid Sage; Bowley Sage; Manchurian Sage*(-)-Dihydrotanshinone I1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione125623-97-415,16-dihydrotanshinone I562G9360V687205-99-0AKOS015903073BDBM50391428BSPBio_002470CHEMBL1358724DIHYDROTANSHINONEDTXSID20236187Dihydrotanshinone-IHARGZZNYNSYSGJ-UHFFFAOYSA-NHSDB 8105SCHEMBL5940466SPECTRUM1505825Tanshinone I, dihydro-UNII-562G9360V6dihydrotanshinone IIA8.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
125623-97-4
Hit
C0023
Herb
HBIN001579HBIN023992HBIN023994HBIN001564
Npass
NPC289432NPC988
Tcmid
23028340183500157205721
Tcmsp
MOL007101
Sym Map
SMIT01382SMIT08604SMIT18297
Tcm Id
48639308156831994722420
Pub Chem
114259235316743
Tcmbank
TCMBANKIN054343TCMBANKIN060616TCMBANKIN060615
Etcm Ingredient
Dihydrotanshinone IDihydrotanshinoneⅠ
Itcmdb Generated
ITX-INGREDIENT-554A4299BCDEITX-INGREDIENT-71FFC32E20F4ITX-INGREDIENT-FD999F5EAA80

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91612
Jx
2.09205
Jy
2.14464
Bic
0.77973
Cic
0.47619
Phi
2.44761
Sic
0.89158
Log D
3.184
Sc 0
21
Sc 1
24
Sc 2
37
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
3.184
Chi 0
14.7233
Chi 1
10.0922
Chi 2
9.56852
In Ch I
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
Mol Wt
278.307
Pmi X
108.699
Energy
46.05
Sc 3 C
10
Sc 3 P
56
Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC=C4Cc1([H])c([H])c(c(C(=O)C(=O)C([C@@]([H])(C([H])([H])[H])C([H])([H])O2)=C23)c3c([H])c4[H])c4c(C([H])([H])[H])c1[H]
Zagreb
122
Chi 3 C
1.62285
Chi 3 P
9.0002
Chi V 0
11.8959
Chi V 1
7.08002
Chi V 2
5.77125
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.06632
Mol Log P
3.291020000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.127
Chi 3 Ch
0
Dipole X
-1.01367
Dipole Y
-4.24609
Dipole Z
0.05849
Iac Mean
1.32595
In Ch Ikey
HARGZZNYNSYSGJ-JTQLQIEISA-NHARGZZNYNSYSGJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.04327919
Suppress
0
Tcm Name
二氢丹参酮I云南鼠尾草; 丹蔘(鼠尾草); 你丹蔘; 璃色鼠尾草; 甘西鼠尾草; 丹蔘; 基业鼠尾草; 毛地黄鼠尾草; 黄花鼠尾草; 三叶鼠尾草; 红根草; 南丹参; 紫丹参
Admet Bbb
0.141
Chi V 3 C
0.85272
Chi V 3 P
4.4171
Es Sum D O
25.011
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
46.4084
Jurs Rasa
0.76762
Jurs Rncg
0.25484
Jurs Rncs
5.29733
Jurs Rpcg
0.32112
Jurs Rpcs
2.48194
Jurs Rpsa
0.23237
Jurs Sasa
436.09
Jurs Tasa
334.755
Jurs Tpsa
101.334
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.2786
Shadow Xz
40.0196
Shadow Yz
24.058
Shadow Nu
3.19628
Tcm Name2
YUN NAN SHU WEI CAO; NI DAN SHEN; ZI DAN SHEN; XUAN FU HUA; NAN DAN SHEN; LI SE SHU WEI CAO; GAN XI SHU WEI CAO; DAN SHEN; JI YE SHU WEI CAO; MAO DI HUANG SHU WEI CAO; HUANG HUA SHU WEI CAO; SAN YE SHU WEI CAO; HONG GEN CAO
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2371.mol2
Reference
2, 658, 4939, 4944, 5032, 5508
Chi V 3 Ch
0
Dipole Mag
4.36579
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
5.7
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4784
Kappa 2 Am
4.11912
Kappa 3 Am
1.52183
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
2
Es Count T N
0
Es Sum Aa Ch
9.724
Es Sum Aa Nh
0
Es Sum Aaa C
1.84
Es Sum Aas C
2.349
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.332
Es Sum S Ch3
3.922
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.326
Jurs Dpsa 3
46.0533
Jurs Fnsa 1
0.79618
Jurs Fnsa 2
-1.07588
Jurs Fnsa 3
-0.08928
Jurs Fpsa 1
0.20381
Jurs Fpsa 2
0.14858
Jurs Fpsa 3
0.01632
Jurs Pnsa 1
347.208
Jurs Pnsa 2
-469.178
Jurs Pnsa 3
-38.9329
Jurs Ppsa 1
88.8816
Jurs Ppsa 3
7.12047
Jurs Wnsa 1
151.414
Jurs Wnsa 2
-204.604
Jurs Wnsa 3
-16.9782
Jurs Wpsa 1
38.7604
Jurs Wpsa 3
3.10516
Num Pi Bonds
0
Tcm Name En
Yunnan Sage; Salvia spp; Chinese Sage; Chestnut Sage; Przewalsk Sage; Danshen; Hastateleaf Sage; Foxglove-like Sage; Yellowflower Sage; Threeleaf Sage; Hispid Sage; Bowley Sage; Manchurian Sage*
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
0.467
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.017
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.184
Admet Ext Ppb
5.39073
Drug Likeness
0.694
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
2
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
14
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.99441
Shadow Xyfrac
0.74131
Shadow Xzfrac
0.73809
Shadow Yzfrac
0.72822
Strain Energy
34.17
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
278.094
Molecular Sasa
444.107
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1644
Shadow Ylength
8.02116
Shadow Zlength
4.11867
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CC[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C
Molecular Savol
393.912
Molecule Weight
278.32
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.76283
Admet Solubility
-5.269
Canonical Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C
Herb Alias Names
DIHYDROTANSHINONE125623-97-4CHEMBL13587241,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dioneBSPBio_002470SPECTRUM1505825SCHEMBL5940466HARGZZNYNSYSGJ-UHFFFAOYSA-NBDBM50391428AKOS015903073
Minimized Energy
11.88
Molecular Weight
278.090
Molecular Volume
217.11
Molecular Weight
278.30245.043279
Molecule Formula
C18H14O3
Num Macro Chains
0
Molecular Formula
C18H14O3
Molecular Formula
C18H14O3
Molecular Formula
C18H14O3
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
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
-4.451
Admet Ext Hepatotoxic
-0.305746
Admet Unknown Alog P98
0
Molecular Surface Area
265.59
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
0.171
Admet Ext Ppb Applicability#Md
12.8273
Fda Maximum Daily Dose (Fdamdd)
0.8820.936
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9133
Admet Ext Ppb Applicability#Mdpvalue
0.009948
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
11.8311
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000319
Quantitative Estimate Of Drug Likeness（Qed）
0.694