ITCMDBv1
IngredientID 10306

Ar-curcumene

C15H22

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10306
Core Entity Id
14615
Source Entity Count
1
Preferred Name
Ar-curcumene
Name En
Pubchem Id
3083834
Smiles Canonical
CC(C)=CCC[C@@H](C)C1=CC=C(C)CC1
Molecular Formula
C15H22
Molecular Weight
202.3410
Inchikey
VMYXUZSZMNBRCN-AWEZNQCLSA-N
Inchi
InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3
Isomeric Smiles
CC1=CC=C(C=C1)C(C)CCC=C(C)C
Cas Id
4176-17-4
Ob Score
19.6140
Mol Logp
4.8449
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
4
Drug Likeness
0.5570
Polar Surface Area
0.0000
Molecular Volume
203.0500
Alogp
5.2750

Names

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

Name
1-(1,5-Dimethyl-4-Hexenyl)-4-Methyl Benzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ar-Curcumene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3,5,10-bisabolatetraene; (r)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,5,10-bisabolatetraene; (r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5,10-bisabolatetraene; (r)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(1,5-Dimethyl-4-Hexenyl)-4-Methyl Benzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(1,5-Dimethyl-4-hexenyl)-4-methyl benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(1,5-Dimethyl-4-hexenyl)-4-methyl benzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(1,5-dimethyl-4-hexenyl )-4-methyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(1,5-dimethyl-4-hexenyl )-4-methyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(1,5-dimethyl-4-hexenyl)-4-methyl benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(1,5-dimethyl-4-hexenyl)-4-methyl benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-Curcumene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-curcumene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-curcumene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ar-Curcumene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ar-curcumene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ar-curcumene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arcurcumene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Curcumene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-curcumene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
南鹤虱;黄蒿;生姜;西洋参;干姜;党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN HE SHI;HUANG HAO;SHENG JIANG;XI YANG SHEN;GAN JIANG;DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Carrot Fruit;Virgate Wormwood;Fresh Common Ginger ;American Ginseng;Common Ginger Dried Rhizome;Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-alpha-Curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-alpha-curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-alpha-curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-alpha-curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-alpha-curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-ar-Curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-ar-Curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-(6-methylhept-5-en-2-yl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-(6-methylhept-5-en-2-yl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptene, 2-methyl-6-p-tolyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptene, 2-methyl-6-p-tolyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-p-tolyl-2-heptene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-p-tolyl-2-heptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4176-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4176-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4176-17-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4176-17-4
Role
alias
Source
HERB_v2
Preferred
No
Name
644-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
644-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSUV1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS040761368
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761368
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10225
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00905046
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00905046
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Cucurmene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Cucurmene
Role
alias
Source
itcmdb_public
Preferred
No
Name
aryl-curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
aryl-curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
l-alpha-Curcumene
Role
alias
Source
HERB_v2
Preferred
No
Name
l-alpha-Curcumene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
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
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Γ-Curcumene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
α-Curcumene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
δ-curcumene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
南鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NAN HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Carrot Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-(1,5-Dimethyl-4-Hexenyl)-4-Methyl Benzene1,3,5,10-bisabolatetraene; (r)-form1-(1,5-dimethyl-4-hexenyl )-4-methylAlpha-CurcumeneArcurcumene南鹤虱;黄蒿;生姜;西洋参;干姜;党参川芎檀香生姜NAN HE SHI;HUANG HAO;SHENG JIANG;XI YANG SHEN;GAN JIANG;DANG SHENSHENG JIANGCHUAN XIONGFresh Common GingerTAN XIANGWild Carrot Fruit;Virgate Wormwood;Fresh Common Ginger ;American Ginseng;Common Ginger Dried Rhizome;Pilose Asiabell(+)-Curcumene(+)-alpha-Curcumene(-)-alpha-curcumene(R)-(-)-alpha-curcumene(R)-(-)-curcumene(S)-(-)-alpha-curcumene(S)-ar-Curcumene1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene1-methyl-4-(6-methylhept-5-en-2-yl)benzene1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexane1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene2-Heptene, 2-methyl-6-p-tolyl-2-Methyl-6-p-tolyl-2-heptene4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene4176-06-14176-17-4644-30-4AC1NSUV1AKOS040761368Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S)-CHEBI:10225CurcumeneDTXSID00905046alpha-Cucurmenearyl-curcumenel-alpha-Curcumene5.理气药(22-22)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalqi-regulating medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalΓ-Curcumeneα-Curcumeneδ-curcumene南鹤虱姜黄茵陈Artemisia capillariesJIANG HUANGNAN HE SHICommon TurmericVirgate wormwood herbWild Carrot Fruit4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
4176-17-4644-30-44176-06-1
Herb
HBIN000319HBIN000320HBIN001037HBIN015384HBIN015475HBIN015476HBIN016624HBIN021976
Npass
NPC198023NPC227948NPC23049NPC240817
Tcmid
24308245033374034864414244227643896357
Tcmsp
MOL000027MOL000890MOL003444MOL003591MOL008944
Sym Map
SMIT00920SMIT02081SMIT02165SMIT02715SMIT03393SMIT05639SMIT14834SMIT27645
Tcm Id
175461754719492194931949419572195731984421494214952149621497214982226053669566
Pub Chem
3083834442360531688992139
Tcmbank
TCMBANKIN000760TCMBANKIN015625TCMBANKIN029498TCMBANKIN051242TCMBANKIN054927TCMBANKIN059907TCMBANKIN023455TCMBANKIN035217TCMBANKIN038911TCMBANKIN047457
Etcm Ingredient
1-(1,5-Dimethyl-4-hexenyl)-4-methyl benzene1-(1,5-Dimethyl-4-hexenyl)-4-methyl-benzeneArcurcumenealpha-Curcumeneβ-Curcumeneδ-curcumene
Itcmdb Generated
ITX-INGREDIENT-029837D549D2ITX-INGREDIENT-0DB151A4CCECITX-INGREDIENT-4C72AAA3678CITX-INGREDIENT-73F0EA42AB10ITX-INGREDIENT-8B4F5FF6025DITX-INGREDIENT-B51B2B870754ITX-INGREDIENT-C8962CB84040ITX-INGREDIENT-D571239A5C0AITX-INGREDIENT-17CADF837344ITX-INGREDIENT-185B0638B68DITX-INGREDIENT-25CA02282332ITX-INGREDIENT-8A5F41F71F13ITX-INGREDIENT-B1254D329ABDITX-INGREDIENT-F79E9C2312CA

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.606232.923233.18989
Jx
2.218692.407382.49936
Jy
2.218692.407382.49936
Bic
0.651550.688150.76497
Cic
0.716990.983651.30065
Phi
4.609864.872475.42214
Sic
0.667080.748220.81648
Log D
5.2755.3365.775
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
5.2755.3365.775
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.32198
In Ch I
InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m0/s1InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1InChI=1S/C15H28/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,13-15H,5,7-11H2,1-4H3
Mol Wt
202.341208.389
Pmi X
33.676133.830633.958135.336
Energy
-2.270.5511.8211.97
Sc 3 C
4
Sc 3 P
20
Smiles
C1([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([C@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]CC1=CC=C(C=C1)C(C)CCC=C(C)Cc1(C([H])([H])[H])c([H])c([H])c([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c1[H]c1([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c([H])c(C([H])([H])[H])c([H])c1[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.378310.637811.052
Chi V 1
5.792566.088986.72619
Chi V 2
4.670555.014475.85606
C Count
15
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
4.8449200000000055.195200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.09269.65571.355
Chi 3 Ch
0
Dipole X
-0.00001-1e-05
Dipole Y
-0.000010
Dipole Z
-0.00001-1e-050
Iac Mean
0.933020.961230.97402
In Ch Ikey
PLGPPVNYZMVRCY-UHFFFAOYSA-NVMYXUZSZMNBRCN-AWEZNQCLSA-NVMYXUZSZMNBRCN-CQSZACIVSA-NVMYXUZSZMNBRCN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.61419.6141729326.56378826.5644.67726525452.34452.34437275
Suppress
01
Tcm Name
南鹤虱;黄蒿;生姜;西洋参;干姜;党参川芎檀香生姜
Admet Bbb
1.4761.4951.631
Chi V 3 C
0.755690.814770.97971
Chi V 3 P
2.798653.175184.03984
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
36.038937.488240.1201
Jurs Rasa
1
Jurs Rncg
0.109230.110030.11015
Jurs Rncs
2.400772.471522.577822.63389
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
422.671423.878426.052426.294
Jurs Tasa
422.671423.878426.052426.294
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
66.279666.391466.527367.1276
Shadow Xz
46.721146.758547.645949.3114
Shadow Yz
21.081821.386821.815522.9807
Shadow Nu
3.280233.316673.323323.32374
Tcm Name2
NAN HE SHI;HUANG HAO;SHENG JIANG;XI YANG SHEN;GAN JIANG;DANG SHENSHENG JIANG
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1776.mol2/TCM_database/2003_3d_all/2521.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/alpha-curcumene.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1-(1,5-Dimethyl-4-hexenyl)-4-methyl-benzene.mol2
Reference
22, 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
12.031612.290312.8078
Kappa 2 Am
5.747175.946716.35018
Kappa 3 Am
4.330614.505164.85991
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
08.907
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
02.803
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.3242.396.975
Es Sum Dss C
1.4221.4714.605
Es Sum S Ch3
8.7728.9389.267
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-422.671-423.878-426.052-426.294
Jurs Dpsa 3
20.581421.332321.461322.4205
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.77893-0.77979-0.78491
Jurs Fnsa 3
-0.04831-0.05048-0.05064-0.0526
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
422.671423.878426.052426.294
Jurs Pnsa 2
-329.592-330.533-331.861-334.602
Jurs Pnsa 3
-20.5814-21.3323-21.4613-22.4205
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
178.651179.673181.521181.726
Jurs Wnsa 2
-139.309-140.106-141.39-142.639
Jurs Wnsa 3
-8.76876-9.01656-9.09697-9.55771
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGFresh Common GingerTAN XIANGWild Carrot Fruit;Virgate Wormwood;Fresh Common Ginger ;American Ginseng;Common Ginger Dried Rhizome;Pilose Asiabell
Level1 Name
5.理气药(22-22)8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
2.4365.068.586
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.6670.7542.949
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
5.2755.3365.3375.775
Admet Ext Ppb
2.07812.75043.62231
Drug Likeness
0.5570.612
Es Count Aa Ch
04
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
02
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
13
Es Count Dss C
13
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
222428
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.600092.689122.73652.7411
Shadow Xyfrac
0.639260.648640.650190.65096
Shadow Xzfrac
0.719150.723260.74676
Shadow Yzfrac
0.688190.69440.699370.72584
Strain Energy
0.031.0613.5413.72
Es Count Ss Ch2
246
Es Count Ss Nh2
0
Es Count Sss Ch
13
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
202.172204.188208.219
Molecular Sasa
436.412444.372452.981
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.651914.658714.741914.799
Shadow Ylength
6.94076.945876.985677.09559
Shadow Zlength
4.40884.410284.461994.49416
Level1 Name En
blood-activating and stasis-resolving medicinalqi-regulating medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(C=C1)C(C)CCC=C(C)CCC1=CC=C(C=C1)[C@@H](C)CCC=C(C)CCC1=CC=C(C=C1)[C@H](C)CCC=C(C)CCC1CCC(CC1)C(C)CCC=C(C)C
Molecular Savol
375.57380.189382.792
Molecule Weight
202.37426.5
Num Atom Classes
1214
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.8050020.3697810.753031
Admet Solubility
-5.449-5.503-5.885
Canonical Smiles
CC1=CC=C(C=C1)C(C)CCC=C(C)CCC1CCC(CC1)C(C)CCC=C(C)C
Herb Alias Names
(-)-alpha-curcumenel-alpha-Curcumene4176-17-4(R)-(-)-curcumene(R)-curcumene(R)-(-)-alpha-curcumene1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzeneBenzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-CHEBI:10225
Minimized Energy
-0.51-1.72-1.75-2.3
Molecular Weight
202.170208.220
Molecular Volume
203.05205.79206.14217.46
Molecular Weight
202.33 g/mol202.335202.34204.351208.383
Molecule Formula
C15H22
Num Macro Chains
0
Molecular Formula
C15H22C15H28
Molecular Formula
C15H22C15H24C15H28
Molecular Formula
C15H22C15H28
Num Rotatable Bonds
4
Num Aromatic Bonds
06
Num Aromatic Rings
01
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2081.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.58-5.171-5.172
Admet Ext Hepatotoxic
-6.54442-7.43195-7.62138
Admet Unknown Alog P98
0
Molecular Surface Area
258.49263.13267.09
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
01
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.18529.207819.69306
Fda Maximum Daily Dose (Fdamdd)
0.0130.1720.222
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.313910.388811.9283
Admet Ext Ppb Applicability#Mdpvalue
0.9585310.9922580.999958
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
10.11757.731578.72305
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0034390.0642730.072489
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0693710.59770.942384
Quantitative Estimate Of Drug Likeness（Qed）
0.5570.612