ITCMDBv1
IngredientID 15467

Cryptotanshinone

C19H20O3

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Relationship Network

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

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15467
Core Entity Id
20359
Source Entity Count
1
Preferred Name
Cryptotanshinone
Name En
Pubchem Id
160254
Smiles Canonical
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
Molecular Formula
C19H20O3
Molecular Weight
296.3660
Inchikey
GVKKJJOMQCNPGB-JTQLQIEISA-N
Inchi
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Isomeric Smiles
C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Cas Id
35825-57-1
Ob Score
52.3420
Mol Logp
3.4433
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6890
Polar Surface Area
43.3700
Molecular Volume
242.5000
Alogp
3.7610

Names

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

Name
Cryptotanshinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptotanshinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cryptotanshinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cryptotanshinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cryptotanshinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
丹蔘;丹参;斩龙剑;紫丹参;红根草;基业鼠尾草;南丹参;璃色鼠尾草;黄花鼠尾草;毛地黄鼠尾草;云南鼠尾草;你丹蔘;三叶鼠尾草;甘西鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN;ZHAN LONG JIAN;ZI DAN SHEN;HONG GEN CAO;JI YE SHU WEI CAO;NAN DAN SHEN;LI SE SHU WEI CAO;HUANG HUA SHU WEI CAO;MAO DI HUANG SHU WEI CAO;YUN NAN SHU WEI CAO;NI DAN SHEN;SAN YE SHU WEI CAO;GAN XI SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen;Siberian Veronicastrum;Manchurian Sage*;Hispid Sage;Hastateleaf Sage;Bowley Sage;Chestnut Sage;Yellowflower Sage;Foxglove-like Sage;Yunnan Sage;Chinese Sage;Threeleaf Sage;Przewalsk Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Cryptotanshinone
Role
alias
Source
TCMBank
Preferred
No
Name
(15R)-cryptotanshinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(15R)-cryptotanshinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1,6,6-trimethyl-1,2,3a,6,7,8,9,11a-octahydrophenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g]benzofuran-10,11-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
35825-57-1
Role
alias
Source
TCMBank
Preferred
No
Name
35825-57-1
Role
alias
Source
HERB_v2
Preferred
No
Name
35825-57-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4733-35-1
Role
alias
Source
TCMBank
Preferred
No
Name
5E9SXT166N
Role
alias
Source
itcmdb_public
Preferred
No
Name
5E9SXT166N
Role
alias
Source
HERB_v2
Preferred
No
Name
A822990
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1574
Role
alias
Source
TCMBank
Preferred
No
Name
C19H20O3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H20O3
Role
alias
Source
HERB_v2
Preferred
No
Name
C19H22O3
Role
alias
Source
TCMBank
Preferred
No
Name
CTS
Role
alias
Source
TCMBank
Preferred
No
Name
Cryptotanshinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptotanshinon
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0044072
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049002
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-823-903
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163650-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_031208
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro(1,2-b)furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (1R)-
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000387041
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505812
Role
alias
Source
TCMBank
Preferred
No
Name
Tanshinone c
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone c
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5E9SXT166N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5E9SXT166N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02109876
Role
alias
Source
TCMBank
Preferred
No
Name
Cyptotanshinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
cyptotanshinone
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
cryptotanshinone
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.

丹蔘;丹参;斩龙剑;紫丹参;红根草;基业鼠尾草;南丹参;璃色鼠尾草;黄花鼠尾草;毛地黄鼠尾草;云南鼠尾草;你丹蔘;三叶鼠尾草;甘西鼠尾草DAN SHEN;ZHAN LONG JIAN;ZI DAN SHEN;HONG GEN CAO;JI YE SHU WEI CAO;NAN DAN SHEN;LI SE SHU WEI CAO;HUANG HUA SHU WEI CAO;MAO DI HUANG SHU WEI CAO;YUN NAN SHU WEI CAO;NI DAN SHEN;SAN YE SHU WEI CAO;GAN XI SHU WEI CAODanshen;Siberian Veronicastrum;Manchurian Sage*;Hispid Sage;Hastateleaf Sage;Bowley Sage;Chestnut Sage;Yellowflower Sage;Foxglove-like Sage;Yunnan Sage;Chinese Sage;Threeleaf Sage;Przewalsk Sage(-)-Cryptotanshinone(15R)-cryptotanshinone(1R)-1,6,6-trimethyl-1,2,3a,6,7,8,9,11a-octahydrophenanthro[1,2-b]furan-10,11-dione(1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione(1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g]benzofuran-10,11-dione(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g][1]benzoxole-10,11-dione(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g]benzofuran-10,11-dione(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[8,7-g]benzofuran-10,11-quinone(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione35825-57-14733-35-15E9SXT166NA822990BB_NC-1574C19H20O3C19H22O3CTSCryptotanshinonDTXSID0044072MLS001049002MolPort-006-823-903NCGC00163650-01NCI60_031208Phenanthro(1,2-b)furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)-Phenanthro[1,2-b]furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (1R)-SMR000387041SPECTRUM1505812Tanshinone cUNII-5E9SXT166NZINC02109876Cyptotanshinone丹蔘(鼠尾草)Salvia spp8.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
35825-57-1
Hit
C1263
Herb
HBIN021795
Npass
NPC77000
Tcmid
4291
Tcmsp
MOL007088
Sym Map
SMIT00674SMIT23236
Tcm Id
1982822235222365420
Pub Chem
16025425181389
Tcmbank
TCMBANKIN000088TCMBANKIN054329TCMBANKIN057775
Etcm Ingredient
Cryptotanshinonecyptotanshinone
Itcmdb Generated
ITX-INGREDIENT-52308C9066EEITX-INGREDIENT-5E8DB1B2A057ITX-INGREDIENT-1501EE52CA83ITX-INGREDIENT-E2D45B03FD24ITX-INGREDIENT-F676089B8084

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78875
Jx
1.97985
Jy
2.02822
Bic
0.76475
Cic
0.67067
Phi
2.76998
Sic
0.8496
Log D
3.761
Sc 0
22
Sc 1
25
Sc 2
40
Type
Blood ingredients,Other ingredients
Alog P
3.761
Chi 0
15.6459
Chi 1
10.4155
Chi 2
10.4838
In Ch I
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Mol Wt
296.366
Pmi X
116.75
Cas Id
35825-57-1
Energy
41.35
Sc 3 C
13
Sc 3 P
59
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])c(c([H])c([H])c(C(OC([H])([H])[C@]2([H])C([H])([H])[H])=C2C(=O)C3=O)c34)c4C([H])([H])C1([H])[H]CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Zagreb
130
37 Flag
37
Chi 3 C
2.4194
Chi 3 P
9.37927
Chi V 0
13.2852
Chi V 1
8.04311
Chi V 2
7.36477
C Count
19
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
2.18328
Mol Log P
3.443300000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.142
Chi 3 Ch
0
Dipole X
-4.84329
Dipole Y
1.91294
Dipole Z
-0.04022
Iac Mean
1.29936
In Ch Ikey
GVKKJJOMQCNPGB-JTQLQIEISA-N
Is Chiral
0
Ob Score
52.34196252.3419622652.342
Suppress
0
Tcm Name
丹蔘;丹参;斩龙剑;紫丹参;红根草;基业鼠尾草;南丹参;璃色鼠尾草;黄花鼠尾草;毛地黄鼠尾草;云南鼠尾草;你丹蔘;三叶鼠尾草;甘西鼠尾草
Admet Bbb
0.32
Chi V 3 C
1.68171
Chi V 3 P
5.40821
Es Sum D O
25.288
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
54.5733
Jurs Rasa
0.78131
Jurs Rncg
0.24773
Jurs Rncs
4.61858
Jurs Rpcg
0.3229
Jurs Rpcs
2.41772
Jurs Rpsa
0.21868
Jurs Sasa
450.398
Jurs Tasa
351.904
Jurs Tpsa
98.4942
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
78.4937
Shadow Xz
46.5429
Shadow Yz
29.7201
Shadow Nu
2.2991
Tcm Name2
DAN SHEN;ZHAN LONG JIAN;ZI DAN SHEN;HONG GEN CAO;JI YE SHU WEI CAO;NAN DAN SHEN;LI SE SHU WEI CAO;HUANG HUA SHU WEI CAO;MAO DI HUANG SHU WEI CAO;YUN NAN SHU WEI CAO;NI DAN SHEN;SAN YE SHU WEI CAO;GAN XI SHU WEI CAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1728.mol2
Reference
2, 658, 4260, 4944, 5032, 5508
Chi V 3 Ch
0
Dipole Mag
5.20752
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
5.763
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.891
Kappa 2 Am
4.387
Kappa 3 Am
1.75525
Num Hdonors
0
Num Chains
5
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
4.117
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.735
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.537
Es Sum S Ch3
6.371
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.567
Jurs Dpsa 3
46.1459
Jurs Fnsa 1
0.8048
Jurs Fnsa 2
-1.11876
Jurs Fnsa 3
-0.08709
Jurs Fpsa 1
0.19519
Jurs Fpsa 2
0.14131
Jurs Fpsa 3
0.01536
Jurs Pnsa 1
362.482
Jurs Pnsa 2
-503.884
Jurs Pnsa 3
-39.2239
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
6.92204
Jurs Wnsa 1
163.261
Jurs Wnsa 2
-226.948
Jurs Wnsa 3
-17.6664
Jurs Wpsa 1
39.597
Jurs Wpsa 3
3.11767
Num Pi Bonds
0
Tcm Name En
Danshen;Siberian Veronicastrum;Manchurian Sage*;Hispid Sage;Hastateleaf Sage;Bowley Sage;Chestnut Sage;Yellowflower Sage;Foxglove-like Sage;Yunnan Sage;Chinese Sage;Threeleaf Sage;Przewalsk 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
3.535
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.006
Es Sum Sss Nh
0
Es Sum Ssss C
0.059
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.761
Admet Ext Ppb
2.58869
Drug Likeness
0.689
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
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.88386
Shadow Xyfrac
0.75166
Shadow Xzfrac
0.63009
Shadow Yzfrac
0.65433
Strain Energy
24.07
Es Count Ss Ch2
4
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
296.141
Molecular Sasa
471.353
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0318
Shadow Ylength
8.01323
Shadow Zlength
5.66819
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Molecular Savol
411.531
Molecule Weight
296.39
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.236455
Admet Solubility
-5.673
Canonical Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Herb Alias Names
35825-57-1Tanshinone cCryptotanshinon(R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethyl-phenanthro(1,2-b)furan-10,11-dione(15R)-cryptotanshinoneC19H20O3UNII-5E9SXT166N5E9SXT166N(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Minimized Energy
17.28
Molecular Weight
296.140
Molecular Volume
242.5
Molecular Weight
296.36
Molecule Formula
C19H20O3|C19H21O3
Num Macro Chains
0
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Molecular Formula
C19H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.755
Admet Ext Hepatotoxic
-3.43167
Admet Unknown Alog P98
0
Molecular Surface Area
300.86
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
0.162
Admet Ext Ppb Applicability#Md
10.9594
Fda Maximum Daily Dose (Fdamdd)
0.226
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6894
Admet Ext Ppb Applicability#Mdpvalue
0.507982
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
10.3502
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00569
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.039655
Quantitative Estimate Of Drug Likeness（Qed）
0.579