Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1805
- Core Entity Id
- 5194
- Source Entity Count
- 1
- Preferred Name
- Farnesene
- Name En
- Pubchem Id
- 11637048
- Smiles Canonical
- C=C/C(C)=C/C/C=C(\C)CCC=C(C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- CXENHBSYCFFKJS-LOQWIJHWSA-N
- Inchi
- InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,12H,7,11H2,1-5H3/b10-8+,14-6+,15-12+
- Isomeric Smiles
- C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C
- Cas Id
- 502-61-4
- Ob Score
- 17.4180
- Mol Logp
- 5.2015
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4120
- Polar Surface Area
- 0.0000
- Molecular Volume
- 204.0800
- Alogp
- 5.4600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2E,4E,6E)-3,7,11-Trimethyldodeca-2,4,6,10-Tetraene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,Z)-Alpha-Farnesene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,6E)-3,7,11-Trimethyldodeca-2,4,6,10-Tetraene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2e,4e,6e)-3,7,11-trimethyldodeca-2,4,6,10-tetraene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2e,4e,6e)-3,7,11-trimethyldodeca-2,4,6,10-tetraene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E,Z)-Alpha-Farnesene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,Z)-alpha-farnesene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z,Z)-Alpha-Farnesene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(e,z)-alpha-farnesene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e,z)-alpha-farnesene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z,z)-alpha-farnesene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z,z)-alpha-farnesene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-Farnesene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-farnesene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-farnesene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-.Alpha.-Farnesene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-.alpha.-farnesene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-.alpha.-farnesene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farnesene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Farnesene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Farnesene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Farnesene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-.alpha.-Farnesene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Farnesene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花;鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse;Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
TCMBank
Preferred
No
Name
(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-alpha-Farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-alpha-Farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-alpha-farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-alpha-farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,E)-.alpha.-Farnesene
Role
alias
Source
TCMBank
Preferred
No
Name
(Z,Z)-.alpha.-Farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,Z)-alpha-Farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.gamma.-Farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
.gamma.-Farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
125037-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
125037-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-Trimethyl-2,6,9,11-dodecatetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-trimethyl 2,6,9,11-dodecatetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
25037-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
25037-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28973-99-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
28973-99-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2E,4E,6E-Allofarnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
2E,4E,6E-Allofarnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11-trimethyldodeca-1,3,6,10-tetraene
Role
alias
Source
itcmdb_public
Preferred
No
Name
502-61-4
Role
alias
Source
HERB_v2
Preferred
No
Name
502-61-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
97885-54-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
97885-54-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:39238
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1047235
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1047235
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3839, (3Z,6Z)-alpha-
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3839, (3Z,6Z)-alpha-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
JEKGHHPMLRLCIW-DEAWSWFZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
JEKGHHPMLRLCIW-DEAWSWFZSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
L664C3SC2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
L664C3SC2M
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00079959
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00079959
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27119779
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27119779
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L664C3SC2M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L664C3SC2M
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
a-farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Farnesene (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Farnesene (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Farnesene, (3Z,6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Farnesene, (3Z,6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-alpha-farnesene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-alpha-farnesene
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0016609
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0016609
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3,6-alpha-farnesene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
(E,E)- alpha-farnesene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿;茵陈;陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua;Virgate wormwood herb;Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
alpha-farnesene
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);4.利水渗湿药(27-27);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;dampness-resolving medicinal;qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5);3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal;water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E,6E)-3,7,11-Trimethyldodeca-2,4,6,10-Tetraene(E,Z)-Alpha-Farnesene(Z,Z)-Alpha-FarneseneAlpha-FarneseneCis-.Alpha.-FarneseneΒ-Farnesene丁香金银花;鱼腥草Lonicera japonicaEugenia caryopyhllataLonicera confuse;Houttuynia cordata(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene(E)-alpha-Farnesene(E,E)-alpha-farnesene(Z)-Farnesene(Z,E)-.alpha.-Farnesene(Z,Z)-.alpha.-Farnesene.alpha.-Farnesene.gamma.-Farnesene1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)-1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)-125037-13-02,6,10-Trimethyl-2,6,9,11-dodecatetraene2,6,10-trimethyl 2,6,9,11-dodecatetraene25037-13-028973-99-12E,4E,6E-Allofarnesene3,7,11-trimethyldodeca-1,3,6,10-tetraene502-61-497885-54-6CHEBI:39238DTXSID1047235FEMA No. 3839, (3Z,6Z)-alpha-JEKGHHPMLRLCIW-DEAWSWFZSA-NL664C3SC2MNS00079959Q27119779UNII-L664C3SC2Ma-farnesenealpha-Farnesene (natural)alpha-Farnesene, (3Z,6Z)-cis-alpha-farnesenestarbld00166092.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal3,6-alpha-farnesene花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal(E,E)- alpha-farnesene青蒿;茵陈;陈皮Artemisia capillariesArtemisia annua;Virgate wormwood herb;Pericarpium Citri Reticulatae2.清热药(64-64);4.利水渗湿药(27-27);5.理气药(22-22)heat-clearing medicinal;dampness-resolving medicinal;qi-regulating medicinal5.清虚热药(5-5);3.利水退黄药(5-5)deficiency heatclearing medicinal;water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
18452-58-926560-14-5502-61-4
Herb
HBIN005552HBIN015515HBIN020807HBIN026318HBIN026379HBIN048857HBIN049090
Npass
NPC103711NPC159754NPC161316NPC166692NPC60288
Tcmid
3095530956331983488435237355333616639444409224092340924409764098477277728
Tcmsp
MOL000479MOL000930MOL000932MOL005391MOL011000MOL012431
Sym Map
SMIT03075SMIT03424SMIT03426SMIT07161SMIT11959SMIT13183SMIT15381SMIT15382SMIT19187
Tcm Id
100921388439069259767
Pub Chem
116370484423685281516531732053530865362889
Tcmbank
TCMBANKIN000344TCMBANKIN006606TCMBANKIN020743TCMBANKIN038463TCMBANKIN055236TCMBANKIN058824TCMBANKIN053801TCMBANKIN056148
Etcm Ingredient
(2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraene(E,Z)-alpha-farnesene
Itcmdb Generated
ITX-INGREDIENT-0F626522F224ITX-INGREDIENT-3335B9EDB750ITX-INGREDIENT-5EAEA4958BFAITX-INGREDIENT-84596DD62F56ITX-INGREDIENT-BAFA0FF6C439ITX-INGREDIENT-D2B70ED59FF2ITX-INGREDIENT-7F630911B961ITX-INGREDIENT-7C4DC66E5753
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05656
Jx
3.89474
Jy
3.89474
Bic
0.733
Cic
0.85032
Phi
7.709
Sic
0.78235
Log D
5.46
Sc 0
15
Sc 1
14
Sc 2
16
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
5.46
Chi 0
11.6818
Chi 1
7.05774
Chi 2
5.87424
In Ch I
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,12H,7,11H2,1-5H3/b10-8+,14-6+,15-12+InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-
Mol Wt
204.3569999999999204.357
Pmi X
28.627163.963.9117
Cas Id
502-61-4
Energy
-1.35-1.36-1.63
Sc 3 C
3
Sc 3 P
14
Smiles
C([H])([H])(\C(\C([H])([H])[H])=C([H])\C([H])([H])\C([H])=C(\C([H])=C([H])[H])/C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]C([H])([H])=C([H])\C(=C([H])\C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H]C([H])([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]CC(=CCCC(=CCC=C(C)C=C)C)C
Zagreb
60
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
3.56916
Chi V 0
10.6378
Chi V 1
5.64124
Chi V 2
4.25859
C Count
15
Kappa 1
15
Kappa 2
9.24218
Kappa 3
10.2857
Mol Log P
5.201500000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.254
Chi 3 Ch
0
Dipole X
-0.00001-1e-05
Dipole Y
-0.000010
Dipole Z
-0.00001-1e-05
Iac Mean
0.96123
In Ch Ikey
CXENHBSYCFFKJS-LOQWIJHWSA-NCXENHBSYCFFKJS-UHFFFAOYSA-NCXENHBSYCFFKJS-VDQVFBMKSA-NJEKGHHPMLRLCIW-DEAWSWFZSA-N
Is Chiral
0
Ob Score
17.41817.4180687317.591788717.59178917.59221.7035112121.7047.6649618927.6658.1538.1531418818.1531428.4698.469192417
Suppress
01
Tcm Name
丁香华东蓝刺头松节金银花;鱼腥草
Admet Bbb
1.534
Chi V 3 C
0.65946
Chi V 3 P
2.31937
Es Sum D O
0
Es Sum T N
0
E Adj Equ
125.845
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.11338
Jurs Rncs
6.873916.90129
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
454.552455.277
Jurs Tasa
454.552455.277
Jurs Tpsa
0
Num Atoms
15
Num Bonds
14
Num Rings
0
Shadow Xy
71.594471.848871.8515
Shadow Xz
43.97743.983844.5857
Shadow Yz
18.621424.673124.6745
Shadow Nu
4.540734.540834.59954
Tcm Name2
HUA DONG LAN CI TOULonicera japonica油松Pinus tabulaefomis
V Adj Equ
121.951
V Adj Mag
134.606
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/Farnesene.mol2/TCM_database/17.温里药(11-13)/丁香/structure/3D/alpha-Farnesene.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/alpha-farnesene.mol2/TCM_database/2007_3d_all/07730.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.96
Kappa 2 Am
8.28331
Kappa 3 Am
9.26864
Num Hdonors
0
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
3.73
Es Sum Dds N
0
Es Sum Ds Ch
8.692
Es Sum Dss C
4.133
Es Sum S Ch3
8.583
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-454.552-455.277
Jurs Dpsa 3
25.621525.7041
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.87112
Jurs Fnsa 3
-0.05637-0.05646
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
454.552455.277
Jurs Pnsa 2
-395.966-396.597
Jurs Pnsa 3
-25.6216-25.7041
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
206.618207.277
Jurs Wnsa 2
-179.987-180.562
Jurs Wnsa 3
-11.6463-11.7025
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
East China GlobethistleEugenia caryopyhllataLonicera confuse;Houttuynia cordataSong jie (pine node)
Level1 Name
15.祛风湿药(23-26)17.温里药(11-13)2.清热药(64-64)
Level2 Name
1.祛风湿散寒药(13-13)3.清热解毒药(30-30)
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.36
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
5.46
Admet Ext Ppb
1.24657
Drug Likeness
0.4120.426
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
4
Es Count Dss C
3
Es Count S Ch3
4
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
15
Rad Of Gyration
2.616843.163993.16407
Shadow Xyfrac
0.519370.65014
Shadow Xzfrac
0.83760.83825
Shadow Yzfrac
0.777770.80987
Strain Energy
0.040.16
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
460.744
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.440515.441515.6411
Shadow Ylength
7.040528.959158.95941
Shadow Zlength
3.400353.400563.40065
Level1 Name En
heat-clearing medicinalinterior-warming medicinalwind-dampness dispelling medicinal
Level2 Name En
heat-clearing and detoxicating medicinalwind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
0
Isomeric Smiles
C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)CCC(=CCC/C(=C/C/C=C(\C)/C=C)/C)CCC(=CCC/C(=C\C/C=C(/C)\C=C)/C)CCC(=CCCC(=CCC=C(C)C=C)C)C
Molecular Savol
396.113
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.23129
Admet Solubility
-5.214
Canonical Smiles
CC(=CCCC(=CCC=C(C)C=C)C)CCC=C(C)C=CC=C(C)CCC=C(C)C
Herb Alias Names
2E,4E,6E-Allofarnesene.gamma.-Farnesenestarbld0016609JEKGHHPMLRLCIW-DEAWSWFZSA-N
Minimized Energy
-1.51-1.52-1.67
Molecular Weight
204.190
Molecular Volume
204.08205.11
Molecular Weight
204.35204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
56
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3426.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.953
Admet Ext Hepatotoxic
-10.7278
Admet Unknown Alog P98
0
Molecular Surface Area
281.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
10.0921
Fda Maximum Daily Dose (Fdamdd)
0.3740.782
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5762
Admet Ext Ppb Applicability#Mdpvalue
0.881408
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.63635
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007183
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.183749
Quantitative Estimate Of Drug Likeness（Qed）
0.4120.426