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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8062
- Core Entity Id
- 12133
- Source Entity Count
- 1
- Preferred Name
- Przewalskin
- Name En
- Pubchem Id
- 129316950
- Smiles Canonical
- Cc1cc2c(cc1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3
- Molecular Formula
- C18H24O2
- Molecular Weight
- 272.3880
- Inchikey
- RHXIVZRYHFCBDN-RYRKJORJSA-N
- Inchi
- InChI=1S/C18H24O2/c1-11-7-12-13(8-14(11)19)18-6-4-5-17(2,3)16(18)9-15(12)20-10-18/h7-8,15-16,19H,4-6,9-10H2,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
- Cas Id
- 119400-87-2
- Ob Score
- 25.1770
- Mol Logp
- 4.2397
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7650
- Polar Surface Area
- 29.4600
- Molecular Volume
- 238.0400
- Alogp
- 3.8690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Przewalskin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,20-epoxy-13-methyl-8,11,13-podocarpatrien-12-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,20-epoxy-13-methyl-8,11,13-podocarpatrien-12-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,20-epoxy-13-methyl-8,11,13-podocarpatrien-12-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Przewalskin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Przewalskin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Przewalskin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
przewalskin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
przewalskin
Role
preferred
Source
ETCM_v2
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
119400-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
119400-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-9,4a-(Epoxymethano)phenanthren-6-ol, 1,3,4,9,10,10a-hexahydro-1,1,7-trimethyl-, (4aR,9S,10aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-9,4a-(Epoxymethano)phenanthren-6-ol, 1,3,4,9,10,10a-hexahydro-1,1,7-trimethyl-, (4aR,9S,10aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017099
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017099
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57178
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57178
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1550
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1550
Role
alias
Source
HERB_v2
Preferred
No
Name
norsalvioxide
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.
7,20-epoxy-13-methyl-8,11,13-podocarpatrien-12-ol丹蔘(鼠尾草)Salvia spp119400-87-22H-9,4a-(Epoxymethano)phenanthren-6-ol, 1,3,4,9,10,10a-hexahydro-1,1,7-trimethyl-, (4aR,9S,10aS)-5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-olCS-0017099DA-57178HY-N1550norsalvioxide8.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
119400-87-2
Herb
HBIN012878HBIN040983
Tcmid
17994
Tcmsp
MOL007126
Sym Map
SMIT08620
Tcm Id
15147490
Pub Chem
129316950138113846141393881413938914139391
Tcmbank
TCMBANKIN027253TCMBANKIN043359
Etcm Ingredient
przewalskin
Itcmdb Generated
ITX-INGREDIENT-AD87D070A21E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.91192
Jy
1.9491
Bic
0.74124
Cic
0.83774
Phi
2.48202
Sic
0.80616
Log D
3.869
Sc 0
20
Sc 1
23
Sc 2
38
Type
Other ingredients
Alog P
3.869
Chi 0
14.121
Chi 1
9.43912
Chi 2
9.85866
In Ch I
InChI=1S/C18H24O2/c1-11-7-12-13(8-14(11)19)18-6-4-5-17(2,3)16(18)9-15(12)20-10-18/h7-8,15-16,19H,4-6,9-10H2,1-3H3
Mol Wt
272.3879999999999
Pmi X
102.136
Cas Id
119400-87-2
Energy
31.93
Sc 3 C
14
Sc 3 P
56
Smiles
C1([H])([H])C([H])([H])[C@]23[C@@]([H])(C([H])([H])[C@]([H])(OC2([H])[H])c4c3c([H])c(O[H])c(C([H])([H])[H])c4[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
122
37 Flag
37
Chi 3 C
2.56892
Chi 3 P
8.72153
Chi V 0
12.7004
Chi V 1
7.89586
Chi V 2
7.81215
C Count
18
Kappa 1
13.6484
Kappa 2
4.26315
Kappa 3
1.75637
Mol Log P
4.239720000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.051
Chi 3 Ch
0
Dipole X
-1.00892
Dipole Y
0.17605
Dipole Z
0.52815
Iac Mean
1.20721
In Ch Ikey
RHXIVZRYHFCBDN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.17725.177349
Suppress
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
0.571
Chi V 3 C
2.07372
Chi V 3 P
6.29759
Es Sum D O
0
Es Sum T N
0
E Adj Equ
314.101
E Adj Mag
474.842
Hba Count
1
Hbd Count
1
Iac Total
53.1172
Jurs Rasa
0.84018
Jurs Rncg
0.299
Jurs Rncs
6.79184
Jurs Rpcg
0.34975
Jurs Rpcs
5.23744
Jurs Rpsa
0.15981
Jurs Sasa
427.75
Jurs Tasa
359.391
Jurs Tpsa
68.3592
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
63.8781
Shadow Xz
50.2526
Shadow Yz
35.8875
Shadow Nu
1.67941
V Adj Equ
205.926
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/przewalskin.mol2
Reference
1521, 4538
Chi V 3 Ch
0
Dipole Mag
1.15232
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
10.179
Es Sum Ss O
6.17
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8488
Kappa 2 Am
3.86344
Kappa 3 Am
1.55952
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.21
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.164
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
Es Sum S Ch3
6.831
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.97
Jurs Dpsa 3
42.029
Jurs Fnsa 1
0.89271
Jurs Fnsa 2
-1.11216
Jurs Fnsa 3
-0.09092
Jurs Fpsa 1
0.10728
Jurs Fpsa 2
0.0255
Jurs Fpsa 3
0.00734
Jurs Pnsa 1
381.86
Jurs Pnsa 2
-475.724
Jurs Pnsa 3
-38.8884
Jurs Ppsa 1
45.89
Jurs Ppsa 3
3.1406
Jurs Wnsa 1
163.341
Jurs Wnsa 2
-203.491
Jurs Wnsa 3
-16.6345
Jurs Wpsa 1
19.6294
Jurs Wpsa 3
1.34339
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
29.745
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
5.805
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.935
Es Sum Sss Nh
0
Es Sum Ssss C
0.537
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.869
Admet Ext Ppb
1.30369
Drug Likeness
0.765
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
0
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
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.33033
Shadow Xyfrac
0.71009
Shadow Xzfrac
0.57642
Shadow Yzfrac
0.66998
Strain Energy
15.31
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
272.178
Molecular Sasa
450.514
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1
Shadow Ylength
7.43447
Shadow Zlength
7.2049
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
Molecular Savol
387.534
Molecule Weight
272.42
Num Atom Classes
19
Num Bridge Bonds
9
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.722954
Admet Solubility
-5.086
Canonical Smiles
CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
Minimized Energy
16.62
Molecular Weight
272.180
Molecular Volume
238.04
Molecular Weight
272.38272.382
Num Macro Chains
0
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.012
Admet Ext Hepatotoxic
-4.20973
Admet Unknown Alog P98
0
Molecular Surface Area
289.6
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
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
10.3762
Fda Maximum Daily Dose (Fdamdd)
0.985
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2989
Admet Ext Ppb Applicability#Mdpvalue
0.786963
Molecular Fractional Polar Surface Area
0.101
Admet Ext Hepatotoxic Applicability#Md
9.9239
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.105758
Quantitative Estimate Of Drug Likeness（Qed）
0.765