Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 9Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29037
- Core Entity Id
- 35460
- Source Entity Count
- 1
- Preferred Name
- Panaxynol
- Name En
- Pubchem Id
- 3322
- Smiles Canonical
- C=C[C@@H](O)C#CC#CCCCCCCCCCC
- Molecular Formula
- C17H24O
- Molecular Weight
- 244.3780
- Inchikey
- UGJAEDFOKNAMQD-MQNTZWLQSA-N
- Inchi
- InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1
- Isomeric Smiles
- CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O
- Cas Id
- Ob Score
- 42.4385
- Mol Logp
- 3.8469
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3910
- Polar Surface Area
- 20.2300
- Molecular Volume
- 241.4700
- Alogp
- 5.6800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Falcarinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-falcarinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Falcarinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Falcarinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Falcarinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panaxynol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panaxynol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panaxynol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
falcarinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
panaxynol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
三七花蕾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI HUA LEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Panax notoginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sanchi Buds
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Falcarinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-Falcarinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Falcarinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Falcarinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,Z)-Heptadeca-1,9-dien-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,Z)-Heptadeca-1,9-dien-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-(-)-1,9-heptadecadiene-4,6-diyne-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-(-)-1,9-heptadecadiene-4,6-diyne-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyn-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyn-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyn-3-ol, (3S,9Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyn-3-ol, (3S,9Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
21852-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
21852-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
81203-57-8
Role
alias
Source
HERB_v2
Preferred
No
Name
81203-57-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
8P1DJD416I
Role
alias
Source
itcmdb_public
Preferred
No
Name
8P1DJD416I
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66722
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66722
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81095
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81095
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL71260
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL71260
Role
alias
Source
HERB_v2
Preferred
No
Name
Falcarinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Falcarinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxynol
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxynol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Falcarinol(-)-falcarinol三七三七花蕾SAN QI HUA LEIPanax notoginsengSanchi Buds(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol(3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol(3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol(R)-(-)-Falcarinol(S)-Falcarinol(S,Z)-Heptadeca-1,9-dien-4,6-diyn-3-ol(Z)-(-)-1,9-heptadecadiene-4,6-diyne-3-ol1,9-Heptadecadiene-4,6-diyn-3-ol1,9-Heptadecadiene-4,6-diyn-3-ol, (3S,9Z)-21852-80-281203-57-88P1DJD416ICHEBI:66722CHEBI:81095CHEMBL712607.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
21852-80-281203-57-8
Hit
C0522
Herb
HBIN026345HBIN026346HBIN037514HBIN038752
Npass
NPC19834NPC273730NPC83798
Tcmid
16586333147708
Tcmsp
MOL001949MOL007502
Sym Map
SMIT00479SMIT08919SMIT23907
Tcm Id
102471024810249102501102511026110271102811029110301622420382054620547
Pub Chem
33225281149528327353536205469789
Tcmbank
TCMBANKIN036761TCMBANKIN045295TCMBANKIN053836TCMBANKIN060935
Etcm Ingredient
falcarinol
Itcmdb Generated
ITX-INGREDIENT-0ACC53492021ITX-INGREDIENT-6AE61C8D418BITX-INGREDIENT-9154ED9A2772ITX-INGREDIENT-BC8B7CC09930ITX-INGREDIENT-C7CE85F1145E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.967063.50325
Jx
3.295023.47648
Jy
3.322493.5051
Bic
0.665340.77444
Cic
0.666661.20286
Phi
12.534312.9731
Sic
0.711530.84012
Log D
5.686.125
Sc 0
18
Sc 1
17
Sc 2
17
Type
Other ingredients
Alog P
5.686.125
Chi 0
13.4768
Chi 1
8.808058.80806
Chi 2
6.19118
In Ch I
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1
Mol Wt
244.378
Pmi X
32.978865.246367.8162
Energy
44.2149.8250.94
Sc 3 C
1
Sc 3 P
16
Smiles
C([C@@]([H])(C([H])=C([H])[H])O[H])#CC#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C#CC#C[C@]([H])(O[H])C([H])=C([H])[H]CCCCCCCC=CCC#CC#CC(C=C)O
Zagreb
68
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
4.2474
Chi V 0
11.413511.673
Chi V 1
6.748947.09911
Chi V 2
4.130074.47652
C Count
17
Kappa 1
18
Kappa 2
15.0588
Kappa 3
15
Mol Log P
3.846900000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
80.14781.264
Chi 3 Ch
0
Dipole X
-6.32676-6.749076.32741
Dipole Y
-1.363640.365040.36584
Dipole Z
-0.394840.374250.39307
Iac Mean
1.102651.11788
In Ch Ikey
UGJAEDFOKNAMQD-MQNTZWLQSA-NUGJAEDFOKNAMQD-QXPKXGMISA-N
Is Chiral
0
Ob Score
42.4384975342.43849753;43.3131729942.438498;43.313173
Suppress
0
Tcm Name
三七三七花蕾
Admet Bbb
1.2721.41
Chi V 3 C
0.07453
Chi V 3 P
2.455122.74953
Es Sum D O
0
Es Sum T N
0
E Adj Equ
151.02
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
46.951448.5167
Jurs Rasa
0.922130.922220.92363
Jurs Rncg
0.307980.31921
Jurs Rncs
13.727814.057814.844
Jurs Rpcg
0.827030.93107
Jurs Rpcs
10.187312.14349.78783
Jurs Rpsa
0.076360.077770.07786
Jurs Sasa
583.659586.18597.906
Jurs Tasa
539.086540.536551.404
Jurs Tpsa
44.572845.644346.5014
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
89.554789.653690.8416
Shadow Xz
72.524272.626477.1244
Shadow Yz
19.769322.89923.0472
Shadow Nu
5.866285.871736.41801
Tcm Name2
Niphogeton ternataSAN QI HUA LEI
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/6610.mol2/TCM_database/2007_3d_all/07709.mol2/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/panaxynol.mol2
Reference
4156658, 1570, 4702
Chi V 3 Ch
0
Dipole Mag
6.349616.350116.89561
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
9.0459.059
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.76710.963
Kappa 1 Am
16.5616.82
Kappa 2 Am
13.624313.8832
Kappa 3 Am
13.5613.82
Num Hdonors
1
Num Chains
2
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
3.4243.435
Es Sum Dds N
0
Es Sum Ds Ch
1.3965.65
Es Sum Dss C
0
Es Sum S Ch3
2.2312.245
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-506.126-506.854-507.442
Jurs Dpsa 3
48.654149.408349.9569
Jurs Fnsa 1
0.923240.932830.9342
Jurs Fnsa 2
-1.08933-1.14078-1.14245
Jurs Fnsa 3
-0.07792-0.08067-0.08113
Jurs Fpsa 1
0.065790.067160.07675
Jurs Fpsa 2
0.010630.010850.01102
Jurs Fpsa 3
0.003450.003980.00409
Jurs Pnsa 1
545.257546.811552.016
Jurs Pnsa 2
-651.313-666.797-668.698
Jurs Pnsa 3
-46.5855-47.0833-47.5539
Jurs Ppsa 1
38.402739.368845.89
Jurs Ppsa 3
2.068672.324932.40301
Jurs Wnsa 1
318.244320.53330.053
Jurs Wnsa 2
-389.182-389.424-391.977
Jurs Wnsa 3
-27.4806-27.8537-27.8751
Jurs Wpsa 1
22.414123.077227.4379
Jurs Wpsa 3
1.236871.356961.4086
Num Pi Bonds
0
Tcm Name En
Panax notoginsengSanchi Buds
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
11.488.479
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.748-0.766
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.686.125
Admet Ext Ppb
1.842372.11799
Drug Likeness
0.391
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
13
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
1
Num Fragments
1
Num Hydrogens
2426
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
4.458184.58076.69585
Shadow Xyfrac
0.486960.490840.53083
Shadow Xzfrac
0.75470.75630.78452
Shadow Yzfrac
0.735040.736260.74142
Strain Energy
13.773.954.99
Es Count Ss Ch2
79
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
244.183246.198
Molecular Sasa
530.296536.757
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.74323.745625.1185
Shadow Ylength
6.812857.684417.75333
Shadow Zlength
3.913744.044044.04736
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCC/C=C\CC#CC#C[C@@H](C=C)OCCCCCCC/C=C\CC#CC#C[C@H](C=C)O
Molecular Savol
457.267459.554
Molecule Weight
244.41
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.2018381.31041
Admet Solubility
-4.24-4.532
Canonical Smiles
CCCCCCCC=CCC#CC#CC(C=C)O
Herb Alias Names
21852-80-2Panaxynol(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol1,9-Heptadecadiene-4,6-diyn-3-olCHEBI:66722(R)-(-)-FalcarinolCHEMBL712608P1DJD416I(Z)-(-)-1,9-heptadecadiene-4,6-diyne-3-ol
Minimized Energy
30.4445.8745.95
Molecular Weight
244.180
Molecular Volume
241.47246.95256.9
Molecular Weight
244.37244.372246.388
Molecule Formula
C17H24O
Num Macro Chains
0
Molecular Formula
C17H24O
Molecular Formula
C17H24OC17H26O
Molecular Formula
C17H24O
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1112
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.234-7.386
Admet Ext Hepatotoxic
-10.5184-7.07065
Admet Unknown Alog P98
0
Molecular Surface Area
307.35311.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.0970.098
Admet Ext Ppb Applicability#Md
10.01079.37054
Fda Maximum Daily Dose (Fdamdd)
0.997
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.708612.7259
Admet Ext Ppb Applicability#Mdpvalue
0.9021080.985682
Molecular Fractional Polar Surface Area
0.0640.065
Admet Ext Hepatotoxic Applicability#Md
8.196568.76436
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0005790.037458
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.5769030.8267
Quantitative Estimate Of Drug Likeness（Qed）
0.391