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Herb: 9Ingredient: 1Target: 4Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5270
- Core Entity Id
- 9045
- Source Entity Count
- 1
- Preferred Name
- Panaxytriol
- Name En
- Pubchem Id
- 10540577
- Smiles Canonical
- CCCCCCCC(C(CC#CC#CC(C=C)O)O)O
- Molecular Formula
- C17H26O3
- Molecular Weight
- 278.3920
- Inchikey
- RDIMTXDFGHNINN-BRWVUGGUSA-N
- Inchi
- InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3
- Isomeric Smiles
- CCCCCCCC(C(CC#CC#CC(C=C)O)O)O
- Cas Id
- 87005-03-6
- Ob Score
- 33.7580
- Mol Logp
- 2.0125
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3430
- Polar Surface Area
- 60.6900
- Molecular Volume
- 271.9900
- Alogp
- 3.9210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,9R,10R)-Heptadec-1-En-4,6-Diyne-3,9,10-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,9R,10R)-Heptadec-1-En-4,6-Diyne-3,9,10-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,9r,10r)-heptadec-1-en-4,6-diyne-3,9,10-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,9r,10r)-heptadec-1-en-4,6-diyne-3,9,10-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panaxytriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panaxytriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Panaxytriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panaxytriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
panaxytriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,9R,10R)-(-)-Panaxytriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,9R,10R)-(-)-Panaxytriol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,9R,10R)-Heptadeca-1-en-4,6-diyne-3,9,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,9R,10R)-Heptadeca-1-en-4,6-diyne-3,9,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,9S,10S)-Panaxytriol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Heptadecene-4,6-diyne-3,9,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Heptadecene-4,6-diyne-3,9,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-heptadecen-4,6-diyn-3,9,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-heptadecen-4,6-diyn-3,9,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
87005-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
87005-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80732
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80732
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101007256
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101007256
Role
alias
Source
itcmdb_public
Preferred
No
Name
Falcarintriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Falcarintriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxytriol
Role
alias
Source
TCMBank
Preferred
No
Name
RDIMTXDFGHNINN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
RDIMTXDFGHNINN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12035785
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12035785
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL87655
Role
alias
Source
TCMBank
Preferred
No
Name
heptadec-1-en-4,6-diyne-3,9,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
heptadec-1-en-4,6-diyne-3,9,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
heptadeca-1-en-4,6-diyn-3,9,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
heptadeca-1-en-4,6-diyn-3,9,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
heptadeca-1-ene-4,6-diyne-3,9,10-triol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,9R,10R)-Heptadec-1-En-4,6-Diyne-3,9,10-Triol(3R,9R,10R)-(-)-Panaxytriol(3R,9R,10R)-Heptadeca-1-en-4,6-diyne-3,9,10-triol(3R,9S,10S)-Panaxytriol1-Heptadecene-4,6-diyne-3,9,10-triol1-heptadecen-4,6-diyn-3,9,10-triol87005-03-6CHEBI:80732DTXSID101007256FalcarintriolRDIMTXDFGHNINN-UHFFFAOYSA-NSCHEMBL12035785SCHEMBL87655heptadec-1-en-4,6-diyne-3,9,10-triolheptadeca-1-en-4,6-diyn-3,9,10-triolheptadeca-1-ene-4,6-diyne-3,9,10-triol
Cross References
Trusted external identifiers retained for this final record.
Cas
87005-03-6
Herb
HBIN009574HBIN038754
Npass
NPC161360
Tcmid
16587
Tcmsp
MOL005378MOL007503MOL011426MOL012343
Sym Map
SMIT01552SMIT07150SMIT13106
Tcm Id
1025112050120511205212053120541205517354173551735617357203623613
Pub Chem
1054057793484
Tcmbank
TCMBANKIN033328TCMBANKIN040419
Etcm Ingredient
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triolPanaxytriol
Itcmdb Generated
ITX-INGREDIENT-819A16152F6DITX-INGREDIENT-D1F1EC3F9CEB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
3.76042
Jy
3.86164
Bic
0.75991
Cic
0.83774
Phi
11.9539
Sic
0.80616
Log D
3.921
Sc 0
20
Sc 1
19
Sc 2
21
Type
Other ingredients
Alog P
3.921
Chi 0
15.2173
Chi 1
9.61259
Chi 2
7.30888
In Ch I
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17-/m1/s1
Mol Wt
278.3919999999999
Pmi X
51.4224
Cas Id
87005-03-6
Energy
47.41
Sc 3 C
3
Sc 3 P
21
Smiles
CCCCCCCC(C(CC#CC#CC(C=C)O)O)O
Zagreb
80
37 Flag
37
Chi 3 C
0.76007
Chi 3 P
5.28773
Chi V 0
12.3079
Chi V 1
7.26534
Chi V 2
4.79336
C Count
17
Kappa 1
20
Kappa 2
13.9592
Kappa 3
12.4898
Mol Log P
2.012500000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
83.177
Chi 3 Ch
0
Dipole X
-5.10937
Dipole Y
0.02675
Dipole Z
-0.51438
Iac Mean
1.25284
In Ch Ikey
RDIMTXDFGHNINN-BRWVUGGUSA-NRDIMTXDFGHNINN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.75833.7582558233.758256
Suppress
01
Admet Bbb
0.07
Chi V 3 C
0.28535
Chi V 3 P
2.95299
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.272
E Adj Mag
226.477
Hba Count
0
Hbd Count
3
Iac Total
57.6307
Jurs Rasa
0.80048
Jurs Rncg
0.21323
Jurs Rncs
8.5448
Jurs Rpcg
0.3887
Jurs Rpcs
4.97582
Jurs Rpsa
0.19951
Jurs Sasa
619.741
Jurs Tasa
496.095
Jurs Tpsa
123.647
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
96.1227
Shadow Xz
78.6509
Shadow Yz
22.7286
Shadow Nu
6.07193
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/panaxytriol.mol2
Chi V 3 Ch
0
Dipole Mag
5.13526
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
28.523
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.138
Kappa 1 Am
18.74
Kappa 2 Am
12.7576
Kappa 3 Am
11.3193
Num Hdonors
3
Num Chains
4
Num Rings3
0
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
3.384
Es Sum Dds N
0
Es Sum Ds Ch
1.311
Es Sum Dss C
0
Es Sum S Ch3
2.16
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-489.8
Jurs Dpsa 3
77.0186
Jurs Fnsa 1
0.89516
Jurs Fnsa 2
-1.63869
Jurs Fnsa 3
-0.11652
Jurs Fpsa 1
0.10483
Jurs Fpsa 2
0.03605
Jurs Fpsa 3
0.00775
Jurs Pnsa 1
554.771
Jurs Pnsa 2
-1015.56
Jurs Pnsa 3
-72.2099
Jurs Ppsa 1
64.9705
Jurs Ppsa 3
4.80867
Jurs Wnsa 1
343.815
Jurs Wnsa 2
-629.385
Jurs Wnsa 3
-44.7515
Jurs Wpsa 1
40.2649
Jurs Wpsa 3
2.98013
Num Pi Bonds
0
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
6.412
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.431
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
3.921
Admet Ext Ppb
2.01309
Drug Likeness
0.343
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
3
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
6.73327
Shadow Xyfrac
0.5167
Shadow Xzfrac
0.75812
Shadow Yzfrac
0.74185
Strain Energy
3.55
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
278.188
Molecular Sasa
547.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.0983
Shadow Ylength
7.412
Shadow Zlength
4.13349
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC(C(CC#CC#CC(C=C)O)O)OCCCCCCC[C@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)O
Molecular Savol
470.091
Molecule Weight
278.43
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.314717
Admet Solubility
-1.934
Canonical Smiles
CCCCCCCC(C(CC#CC#CC(C=C)O)O)O
Herb Alias Names
(3R,9R,10R)-Heptadeca-1-en-4,6-diyne-3,9,10-triolSCHEMBL12035785CHEBI:80732
Minimized Energy
43.86
Molecular Weight
278.190
Molecular Volume
271.99
Molecular Weight
278.39
Molecule Formula
C17H26O3
Num Macro Chains
0
Molecular Formula
C17H26O3
Molecular Formula
C17H26O3
Molecular Formula
C17H26O3
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1552.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.628
Admet Ext Hepatotoxic
-7.63876
Admet Unknown Alog P98
0
Molecular Surface Area
333.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.225
Admet Ext Ppb Applicability#Md
9.8971
Fda Maximum Daily Dose (Fdamdd)
0.9750.992
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5719
Admet Ext Ppb Applicability#Mdpvalue
0.92651
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
8.0547
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000826
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.871272
Quantitative Estimate Of Drug Likeness（Qed）
0.343