ITCMDBv1
IngredientID 29034

Panaxydol

C17H24O2

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Herb: 12Ingredient: 1Target: 11Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29034
Core Entity Id
35457
Source Entity Count
1
Preferred Name
Panaxydol
Name En
Pubchem Id
10730081
Smiles Canonical
CCCCCCCC1C(O1)CC#CC#CC(C=C)O
Molecular Formula
C17H24O2
Molecular Weight
260.3770
Inchikey
GVLDSGIQZAFIAN-IXDOHACOSA-N
Inchi
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1
Isomeric Smiles
CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
Cas Id
72800-72-7
Ob Score
61.6666
Mol Logp
3.0581
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
8
Drug Likeness
0.3150
Polar Surface Area
32.7600
Molecular Volume
255.5300
Alogp
4.6880

Names

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

Name
Panaxydol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Panaxydol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panaxydol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Panaxydol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panaxydol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panaxydol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-8-[(2R,3S)-3-heptyl-2-oxiranyl]oct-1-en-4,6-diyn-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R, 9R, 10S)-panaxydol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R, 9R, 10S)-panaxydol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3r)-8-[(2r,3s)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3r)-8-[(2r,3s)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha-Heptyl-3beta-(6-hydroxy-7-octene-2,4-diynyl)oxirane
Role
alias
Source
SymMap_v2
Preferred
No
Name
2alpha-Heptyl-3beta-(6-hydroxy-7-octene-2,4-diynyl)oxirane
Role
alias
Source
TCMBank
Preferred
No
Name
72800-72-7
Role
alias
Source
TCMBank
Preferred
No
Name
72800-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
72800-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66723
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66723
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40993604
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40993604
Role
alias
Source
HERB_v2
Preferred
No
Name
P3VHC8ZL8G
Role
alias
Source
HERB_v2
Preferred
No
Name
P3VHC8ZL8G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxydol, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxydol, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
panaxydol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

三七SAN QISanchi(3R)-8-[(2R,3S)-3-heptyl-2-oxiranyl]oct-1-en-4,6-diyn-3-ol(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol(3R, 9R, 10S)-panaxydol(3r)-8-[(2r,3s)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-2alpha-Heptyl-3beta-(6-hydroxy-7-octene-2,4-diynyl)oxirane72800-72-7CHEBI:66723DTXSID40993604P3VHC8ZL8GPanaxydol, (-)-

Cross References

Trusted external identifiers retained for this final record.

Cas
72800-72-7
Herb
HBIN038749
Tcmid
16585
Tcmsp
MOL007501
Sym Map
SMIT00699
Tcm Id
10243102441024510246204120545
Pub Chem
107300811263125283280
Tcmbank
TCMBANKIN039287
Etcm Ingredient
Panaxydol
Itcmdb Generated
ITX-INGREDIENT-2B6D963F8605

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.61634
Jx
1.98462
Jy
2.03934
Bic
0.78874
Cic
0.63157
Phi
8.06516
Sic
0.85132
Log D
4.688
Sc 0
19
Sc 1
19
Sc 2
22
Type
Other ingredients
Alog P
4.688
Chi 0
13.9244
Chi 1
9.27438
Chi 2
7.11017
In Ch I
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1
Mol Wt
260.377
Pmi X
283.901
Cas Id
72800-72-7
Energy
111.54
Sc 3 C
3
Sc 3 P
22
Zagreb
82
37 Flag
37
Chi 3 C
0.622
Chi 3 P
4.98056
Chi V 0
11.8217
Chi V 1
7.22035
Chi V 2
4.87165
C Count
17
Kappa 1
17.0526
Kappa 2
10.7479
Kappa 3
9.52066
Mol Log P
3.058100000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
79.667
Chi 3 Ch
0.2357
Dipole X
3.64023
Dipole Y
3.47834
Dipole Z
-0.06882
Iac Mean
1.20473
In Ch Ikey
GVLDSGIQZAFIAN-IXDOHACOSA-N
Is Chiral
0
Ob Score
61.66659961.6665994161.667
Suppress
0
Tcm Name
三七
Admet Bbb
0.824
Chi V 3 C
0.26698
Chi V 3 P
3.0412
Es Sum D O
0
Es Sum T N
0
E Adj Equ
193.045
E Adj Mag
240.215
Hba Count
1
Hbd Count
1
Iac Total
51.8034
Jurs Rasa
0.8635
Jurs Rncg
0.26541
Jurs Rncs
12.2286
Jurs Rpcg
0.3789
Jurs Rpcs
3.84362
Jurs Rpsa
0.13649
Jurs Sasa
604.441
Jurs Tasa
521.938
Jurs Tpsa
82.5025
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
91.2611
Shadow Xz
65.6045
Shadow Yz
38.1644
Shadow Nu
4.54027
Tcm Name2
SAN QI
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/16597.mol2
Reference
1570, 2995, 4156
Chi V 3 Ch
0.13608
Dipole Mag
5.03536
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
9.095
Es Sum Ss O
5.556
Es Sum T Ch
0
Es Sum Ts C
10.878
Kappa 1 Am
15.8362
Kappa 2 Am
9.67642
Kappa 3 Am
8.48886
Num Hdonors
1
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.434
Es Sum Dds N
0
Es Sum Ds Ch
1.382
Es Sum Dss C
0
Es Sum S Ch3
2.231
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-444.55
Jurs Dpsa 3
61.6349
Jurs Fnsa 1
0.86773
Jurs Fnsa 2
-1.23136
Jurs Fnsa 3
-0.09212
Jurs Fpsa 1
0.13226
Jurs Fpsa 2
0.04666
Jurs Fpsa 3
0.00985
Jurs Pnsa 1
524.495
Jurs Pnsa 2
-744.279
Jurs Pnsa 3
-55.676
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
5.95893
Jurs Wnsa 1
317.026
Jurs Wnsa 2
-449.873
Jurs Wnsa 3
-33.6528
Jurs Wpsa 1
48.3221
Jurs Wpsa 3
3.60182
Num Pi Bonds
0
Tcm Name En
Sanchi
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
4
Es Sum Ss Ch2
8.468
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.047
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.688
Admet Ext Ppb
2.91636
Drug Likeness
0.315
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
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
3
Organic Count
19
Rad Of Gyration
4.22104
Shadow Xyfrac
0.38928
Shadow Xzfrac
0.7225
Shadow Yzfrac
0.73913
Strain Energy
1.38
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
260.178
Molecular Sasa
519.955
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.3043
Shadow Ylength
11.546
Shadow Zlength
4.47203
Admet Bbb Level
0
Isomeric Smiles
CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
Molecular Savol
446.778
Molecule Weight
260.41
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.107289
Admet Solubility
-3.727
Canonical Smiles
CCCCCCCC1C(O1)CC#CC#CC(C=C)O
Herb Alias Names
72800-72-7(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol(3r)-8-[(2r,3s)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-olPanaxydol, (-)-1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-P3VHC8ZL8G(3R, 9R, 10S)-panaxydolCHEBI:66723DTXSID40993604
Minimized Energy
110.16
Molecular Weight
260.180
Molecular Volume
255.53
Molecular Weight
260.371
Molecule Formula
C17H24O2
Num Macro Chains
0
Molecular Formula
C17H24O2
Molecular Formula
C17H24O2
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.206
Admet Ext Hepatotoxic
-7.46411
Admet Unknown Alog P98
0
Molecular Surface Area
306.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
32.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
10.3496
Fda Maximum Daily Dose (Fdamdd)
0.970
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0563
Admet Ext Ppb Applicability#Mdpvalue
0.797238
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
9.18386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.366758
Quantitative Estimate Of Drug Likeness（Qed）
0.315