Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20059
- Core Entity Id
- 25475
- Source Entity Count
- 1
- Preferred Name
- Germacrene
- Name En
- Pubchem Id
- 49796490
- Smiles Canonical
- C=C1/C=C\[C@H](C(C)C)CC/C(C)=C\CC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- GAIBLDCXCZKKJE-BZXLUOIMSA-N
- Inchi
- InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1
- Isomeric Smiles
- C/C/1=C/CCC(=C)/C=C\C(CC1)C(C)C
- Cas Id
- 75023-40-4
- Ob Score
- 15.0580
- Mol Logp
- 4.8913
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5250
- Polar Surface Area
- 0.0000
- Molecular Volume
- 202.3600
- Alogp
- 5.1340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Germacrene A1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Germacrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Germacrene D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Germacrene A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Germacrene A1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Germacrene A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-germacrene a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-germacrene a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Germacrene D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,6-cyclodecadiene,1-methyl-5-methylene-8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,6-cyclodecadiene,1-methyl-5-methylene-8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-Germacrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-germacrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-germacrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Germacrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Germacrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Germacrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Germacrene A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Germacrene A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Germacrene A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Germacrene D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Germacrene D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Germacrene a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Germacrene a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Germacrene d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Germacrene d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
germacrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
germacrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
橙子皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈;青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHENG ZI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb;Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+) Germacrene A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-(R)-germacrene A
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-(R)-germacrene A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-germacrene A
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Germacrene A
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Germacrene D
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Germacrene D
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,5E)-germacra-1(10),4(15),5-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,5E)-germacra-1(10),4(15),5-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-yl-cyclodeca-1,6-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1Z,5Z,8S)-1,5-dimethyl-8-prop-1-en-2-yl-cyclodeca-1,5-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z,5Z,8S)-8-isopropenyl-1,5-dimethyl-cyclodeca-1,5-diene
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z,6Z)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1Z,6Z)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e,e)-1-(1-methylethyl)-4-methylene8-methyl-2,7-cyclo-decadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e,e)-1-(1-methylethyl)-4-methylene8-methyl-2,7-cyclo-decadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1(10),4(14),5-Germacratriene
Role
alias
Source
HERB_v2
Preferred
No
Name
1(10),4(14),5-Germacratriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (1E,5E,8S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (1E,5Z,8S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (S-(E,E))-
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-Cyclodecadiene, 1-methyl-5-methylene-8-(1-methylethyl)-, [s-(E,E)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Cyclodecadiene, 1-methyl-5-methylene-8-(1-methylethyl)-, [s-(E,E)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
23986-74-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
23986-74-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28028-64-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28028-64-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
28387-44-2
Role
alias
Source
TCMBank
Preferred
No
Name
37839-63-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
37839-63-7
Role
alias
Source
HERB_v2
Preferred
No
Name
75023-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
8-Isopropenyl-1,5-dimethyl-cyclodeca-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Isopropenyl-1,5-dimethyl-cyclodeca-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16142
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:41595
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:41595
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301027123
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301027123
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacra-3,9,11-triene, (E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Germacrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Germacrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
V2I9ATG34E
Role
alias
Source
HERB_v2
Preferred
No
Name
V2I9ATG34E
Role
alias
Source
itcmdb_public
Preferred
No
Name
germacrene d
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.29-comp4
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);2.清热药(64-64)
Role
level1_name
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
dampness-resolving medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Germacrene A1Germacrene D(-)-Germacrene D1,6-cyclodecadiene,1-methyl-5-methylene-8D-GermacreneGermacrene A川芎木香橙子皮胡荽茵陈;青蒿Artemisia capillariesCHENG ZI PIMU XIANGCHUAN XIONGCommon Aucklandia (Costustoot)Coriandrum sativum L.PericarpVirgate wormwood herb;Artemisia annua(+) Germacrene A(+)-(R)-germacrene A(+)-germacrene A(-)-Germacrene A(1E,5E)-germacra-1(10),4(15),5-triene(1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-yl-cyclodeca-1,6-diene(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene(1Z,5Z,8S)-1,5-dimethyl-8-prop-1-en-2-yl-cyclodeca-1,5-diene(1Z,5Z,8S)-8-isopropenyl-1,5-dimethyl-cyclodeca-1,5-diene(1Z,6Z)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene(e,e)-1-(1-methylethyl)-4-methylene8-methyl-2,7-cyclo-decadiene1(10),4(14),5-Germacratriene1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (1E,5E,8S)-1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (1E,5Z,8S)-1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethenyl)-, (S-(E,E))-1,6-Cyclodecadiene, 1-methyl-5-methylene-8-(1-methylethyl)-, [s-(E,E)]-1-Methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene23986-74-528028-64-028387-44-237839-63-775023-40-48-Isopropenyl-1,5-dimethyl-cyclodeca-1,5-dieneC16142CHEBI:41595DTXSID301027123Germacra-3,9,11-triene, (E,E)-V2I9ATG34Enchembio.2007.29-comp41.解表药(28-28)4.利水渗湿药(27-27);2.清热药(64-64)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinal;heat-clearing medicinalexterior-releasing medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)3.利水退黄药(5-5);5.清虚热药(5-5)blood-activating analgesic medicinalwater-draining and anti-icteric medicinal;deficiency heatclearing medicinalwind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
23986-74-575023-40-4
Herb
HBIN001846HBIN001847HBIN023523HBIN023524HBIN027563HBIN027564HBIN027565HBIN027566HBIN027568
Npass
NPC120926NPC276262NPC308955NPC43114NPC48764NPC490992
Tcmid
294463230734829352903553136387413654296783418343
Tcmsp
MOL001579MOL003127MOL005813
Sym Map
SMIT03971SMIT05260SMIT07518SMIT15530
Tcm Id
198722272941064107
Pub Chem
497964905317570535364453737275463084583516264365826440527713063959110491723653919986599200356495487059548706
Tcmbank
TCMBANKIN007746TCMBANKIN011319TCMBANKIN023817TCMBANKIN027785TCMBANKIN040391TCMBANKIN050553TCMBANKIN050587TCMBANKIN057757TCMBANKIN060014
Etcm Ingredient
(+)-Germacrene A1(+)-Germacrene D(+)-germacrene A(-)-Germacrene DD-GermacreneGermacrene Agermacrene
Itcmdb Generated
ITX-INGREDIENT-3BA66C3FFB15ITX-INGREDIENT-45957B4E3CBBITX-INGREDIENT-4855F63E7058ITX-INGREDIENT-4FC2E2570421ITX-INGREDIENT-6BD5E7D7542DITX-INGREDIENT-820AF9CDC0CAITX-INGREDIENT-83D4581B99BCITX-INGREDIENT-92156CC5A7ECITX-INGREDIENT-B9FDEFD458DAITX-INGREDIENT-C0258E833D4BITX-INGREDIENT-E00052A92940ITX-INGREDIENT-E42271880D90
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.840223.50689
Jx
2.542922.70185
Jy
2.542922.70185
Bic
0.710050.84099
Cic
0.399991.06666
Phi
4.872475.42214
Sic
0.726970.89761
Log D
5.1345.58
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
5.1345.58
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.30004
In Ch I
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7-InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8?,14-7-
Mol Wt
204.3569999999999204.357
Pmi X
100.44993.487293.493893.516693.6748
Energy
28.8429.3230.5133.1734.6
Sc 3 C
4
Sc 3 P
20
Smiles
C([H])(/C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C1([H])[H])=C([H])/[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]C([H])(/[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H])=C([H])\C(=C([H])[H])C1([H])[H]C([H])(/[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])=C([H])/C1([H])[H]C([H])([H])([H])\C(\C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])=C([H])/C(=C([H])[H])C1([H])[H])=C([H])\C1([H])[H]C1([H])([H])C(=C([H])[H])\C([H])=C([H])\[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H])[H]CC1=CCCC(=C)C=CC(CC1)C(C)CCC1=CCCC(=CCC(CC1)C(=C)C)C
Zagreb
68
37 Flag
37
Chi 3 C
1.07735
Chi 3 P
4.39716
Chi V 0
10.422310.9996
Chi V 1
6.10926.75889
Chi V 2
5.053065.9051
C Count
15
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
4.8913000000000055.035400000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.92270.549
Chi 3 Ch
0
Dipole X
-0.00001-1e-050
Dipole Y
-0.00001-1e-050
Dipole Z
-0.00001-1e-050
Iac Mean
0.933020.96123
In Ch Ikey
GAIBLDCXCZKKJE-BZXLUOIMSA-NGAIBLDCXCZKKJE-RXJOXMPGSA-NGAIBLDCXCZKKJE-XMUOOQAISA-NXMRKUJJDDKYUHV-DFSVIBJJSA-N
Is Chiral
0
Ob Score
15.05815.0584405915.05844119.2118859619.21188619.21219.2225057719.22250619.223
Suppress
0
Tcm Name
川芎木香橙子皮胡荽花椒茵陈;青蒿
Admet Bbb
1.4331.571
Chi V 3 C
0.817871.02437
Chi V 3 P
3.265683.96893
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
37.488240.1201
Jurs Rasa
1
Jurs Rncg
0.110040.1172
Jurs Rncs
2.525096.2286.256316.312936.36955
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
393.929394.412396.103397.552
Jurs Tasa
393.929394.412396.103397.552
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
62.075362.112462.13362.169163.0347
Shadow Xz
36.624138.218338.256138.264138.3384
Shadow Yz
33.96135.534335.583435.698935.7628
Shadow Nu
1.839631.840661.843381.843792.00079
Tcm Name2
Artemisia capillariesCHENG ZI PIMU XIANGZanthoxylum schinifolium;Zanthoxylum bungeanum
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/germacrene-D.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/germacrene D.mol2;/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/germacrene D.mol2/TCM_database/2003_3d_all/3318.mol2/TCM_database/2007_3d_all/08342.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/germacrene D.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Germacrene D.mol2
Reference
51906
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
12.290312.8078
Kappa 2 Am
5.946716.35018
Kappa 3 Am
4.505164.85991
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
04.09
Es Sum Dds N
0
Es Sum Ds Ch
4.8376.978
Es Sum Dss C
02.815
Es Sum S Ch3
6.8719.539
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-393.929-394.412-396.103-397.552
Jurs Dpsa 3
23.008723.06223.089223.106423.2994
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.79845-0.8173
Jurs Fnsa 3
-0.05808-0.05841-0.05855-0.05859-0.05883
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
393.929394.412396.103397.552
Jurs Pnsa 2
-317.422-321.957-322.352-323.733
Jurs Pnsa 3
-23.0087-23.0621-23.0892-23.1064-23.2995
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
155.18155.561156.898158.048
Jurs Wnsa 2
-126.192-126.828-127.139-128.232
Jurs Wnsa 3
-9.06382-9.08482-9.11344-9.17916-9.22898
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGCommon Aucklandia (Costustoot)Coriandrum sativum L.PericarpPricklyash peelVirgate wormwood herb;Artemisia annua
Level1 Name
1.解表药(28-28)17.温里药(11-13)4.利水渗湿药(27-27);2.清热药(64-64)8.活血化瘀药(33-33)
Level2 Name
1.发散风寒药(16-16)1.活血止痛药(7-7)3.利水退黄药(5-5);5.清虚热药(5-5)
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
4.7956.958
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.4483.498
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
5.1345.58
Admet Ext Ppb
3.454463.82554
Drug Likeness
0.5250.533
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
01
Es Count Dds N
0
Es Count Ds Ch
23
Es Count Dss C
02
Es Count S Ch3
34
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
2428
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
1.72131.771991.772141.772611.77271
Shadow Xyfrac
0.635010.635410.63932
Shadow Xzfrac
0.664830.665520.666890.69896
Shadow Yzfrac
0.669640.670380.672610.68916
Strain Energy
18.42.362.843.014.41
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
24
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188208.219
Molecular Sasa
441.248450.824
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.23910.283810.287310.293810.2952
Shadow Ylength
9.496389.503449.505189.51139.62943
Shadow Zlength
5.117465.583715.58425.58895.59013
Level1 Name En
blood-activating and stasis-resolving medicinaldampness-resolving medicinal;heat-clearing medicinalexterior-releasing medicinalinterior-warming medicinal
Level2 Name En
blood-activating analgesic medicinalwater-draining and anti-icteric medicinal;deficiency heatclearing medicinalwind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C/CCC(=C)/C=C\C(CC1)C(C)CC/C/1=C/CCC(=C)C=CC(CC1)C(C)CC/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C)/CC/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C
Molecular Savol
378.196381.807
Molecule Weight
204.39208.43
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.59573-2.1674
Admet Solubility
-5.643-6.032
Canonical Smiles
CC1=CCCC(=C)C=CC(CC1)C(C)CCC1=CCCC(=CCC(CC1)C(=C)C)C
Herb Alias Names
(-)-Germacrene DGermacrene D23986-74-5V2I9ATG34E(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene(1E,5E)-germacra-1(10),4(15),5-triene(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene1(10),4(14),5-Germacratriene(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene
Minimized Energy
12.112626.3130.1930.81
Molecular Weight
204.190208.220
Molecular Volume
202.36202.71203.39205.11214.03
Molecular Weight
204.35204.35 g/mol204.351208.383
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24C15H28
Molecular Formula
C15H24C15H28
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.739-5.321
Admet Ext Hepatotoxic
-5.10306-7.05866
Admet Unknown Alog P98
0
Molecular Surface Area
258.63264.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
12
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.620828.64212
Fda Maximum Daily Dose (Fdamdd)
0.0490.3600.4270.7940.9030.908
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.647310.7336
Admet Ext Ppb Applicability#Mdpvalue
0.9994130.999999
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.759578.42601
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0358490.04167
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.7375520.937773
Quantitative Estimate Of Drug Likeness（Qed）
0.5250.5290.533