IngredientID 19575

Gamma-elemene

C15H24

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Herb: 12Ingredient: 1Target: 9Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19575
Core Entity Id: 24940
Source Entity Count: 1
Preferred Name: Gamma-elemene
Name En
Pubchem Id: 6432312
Smiles Canonical: C=C[C@@]1(C)CCC(=C(C)C)C[C@@H]1C(=C)C
Molecular Formula: C15H24
Molecular Weight: 204.3570
Inchikey: BQSLMQNYHVFRDT-LSDHHAIUSA-N
Inchi: InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1
Isomeric Smiles: CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C
Cas Id
Ob Score: 18.3959
Mol Logp: 4.8913
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 2
Drug Likeness: 0.5620
Polar Surface Area: 0.0000
Molecular Volume: 202.0200
Alogp: 4.9280

Names

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

Name

Gamma-Elemene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gamma-elemene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gamma-elemene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

gamma-elemene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

三七;人参;生姜;黄花蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

青蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN QI;REN SHEN;SHENG JIANG;HUANG HUA HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Artemisia annua

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sanchi;Ginseng;Fresh Common Ginger;Sweet Wormwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-gamma-elemene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-gamma-elemene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S)-1-Ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)cyclohexane

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S)-1-Ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)cyclohexane

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S)-1-Methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)-1-vinylcyclohexane

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S)-1-Methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)-1-vinylcyclohexane

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane

Role

alias

Source

HERB_v2

Preferred

Name

30824-67-0

Role

alias

Source

HERB_v2

Preferred

Name

30824-67-0

Role

alias

Source

itcmdb_public

Preferred

Name

4J4Q7UH7EK

Role

alias

Source

HERB_v2

Preferred

Name

4J4Q7UH7EK

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-, (1S,2S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-, (1S,2S)-

Role

alias

Source

HERB_v2

Preferred

Name

gamma Elemene [WHO-DD]

Role

alias

Source

HERB_v2

Preferred

Name

gamma Elemene [WHO-DD]

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

5.清虚热药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

deficiency heatclearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

三七;人参;生姜;黄花蒿青蒿SAN QI;REN SHEN;SHENG JIANG;HUANG HUA HAOArtemisia annuaSanchi;Ginseng;Fresh Common Ginger;Sweet Wormwood(+)-gamma-elemene(1S,2S)-1-Ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)cyclohexane(1S,2S)-1-Methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)-1-vinylcyclohexane(1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane30824-67-04J4Q7UH7EKCyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-, (1S,2S)-gamma Elemene [WHO-DD]2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

29873-99-2

Herb

HBIN027080HBIN027125HBIN049119

Npass

NPC114011

Tcmid

25006283363344139504398616741

Tcmsp

MOL000037MOL001168MOL010052

Sym Map

SMIT00384SMIT01108SMIT03631

Tcm Id

41904204

Pub Chem

6432312

Tcmbank

TCMBANKIN039708TCMBANKIN055846

Itcmdb Generated

ITX-INGREDIENT-92453BB5040FITX-INGREDIENT-9354F535B8FD

Attributes

Merged source attributes and domain-specific metadata.

3.149393.24022

2.983083.19635

Bic

0.741390.77704

Cic

0.666660.8506

Phi

3.517863.59215

Sic

0.787340.82936

Log D

4.9285.135

Sc 0

1516

Sc 1

1516

Sc 2

2225

Type

Other ingredients

Alog P

4.9285.135

Chi 0

11.637812.5605

Chi 1

6.90377.26567

Chi 2

6.636567.23327

In Ch I

InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1

Mol Wt

204.357

Pmi X

81.596188.3015

Energy

12.059.28

Sc 3 C

118

Sc 3 P

2733

Smiles

C(=C(/C([H])([H])[H])\C([H])([H])[H])(/C([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C1([H])[H])\C1([H])[H][C@]1(C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])C([H])([H])\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[C@@]1(C([H])([H])[H])C(C([H])([H])[H])=C([H])[H]

Zagreb

7482

37 Flag

Chi 3 C

1.753772.14452

Chi 3 P

5.093316.12933

Chi V 0

10.690211.6129

Chi V 1

5.846736.21469

Chi V 2

5.416556.01435

C Count

Kappa 1

13.066714.0625

Kappa 2

4.703994.88842

Kappa 3

2.339762.76543

Mol Log P

4.891300000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

69.03273.507

Chi 3 Ch

Dipole X

00.00168

Dipole Y

00.00232

Dipole Z

-0.00096-1e-05

Iac Mean

0.958710.96123

In Ch Ikey

BQSLMQNYHVFRDT-LSDHHAIUSA-N

Is Chiral

Ob Score

18.3958559418.39585594;34.4651362723.786

Suppress

Tcm Name

三七;人参;生姜;黄花蒿青蒿

Admet Bbb

1.3691.433

Chi V 3 C

1.373951.74601

Chi V 3 P

3.98034.87313

Es Sum D O

Es Sum T N

E Adj Equ

160.414182.388

E Adj Mag

240.215282.193

Hba Count

Hbd Count

Iac Total

37.488240.2659

Jurs Rasa

Jurs Rncg

0.120970.1265

Jurs Rncs

6.661797.24122

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

398.277405.522

Jurs Tasa

398.277405.522

Jurs Tpsa

Num Atoms

1516

Num Bonds

1516

Num Rings

Shadow Xy

61.309762.8974

Shadow Xz

39.258842.1468

Shadow Yz

33.783936.8852

Shadow Nu

1.507841.83902

Tcm Name2

SAN QI;REN SHEN;SHENG JIANG;HUANG HUA HAO

V Adj Equ

127.465139.152

V Adj Mag

147.207160

Mol2 Path

/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/gamma-elemene.mol2/TCM_database/2003_3d_all/2684.mol2

Reference

2, 660

Chi V 3 Ch

Dipole Mag

00.00302

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.290313.2857

Kappa 2 Am

4.236564.38412

Kappa 3 Am

2.057232.42076

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

8.1478.264

Es Sum Dds N

Es Sum Ds Ch

2.1332.142

Es Sum Dss C

4.3864.422

Es Sum S Ch3

11.2928.92

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-398.277-405.523

Jurs Dpsa 3

24.46324.8621

Jurs Fnsa 1

Jurs Fnsa 2

-0.80999-0.84692

Jurs Fnsa 3

-0.06131-0.06143

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

398.277405.522

Jurs Pnsa 2

-322.598-343.443

Jurs Pnsa 3

-24.463-24.8621

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

158.624164.449

Jurs Wnsa 2

-128.483-139.274

Jurs Wnsa 3

-10.0822-9.74306

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Artemisia annuaSanchi;Ginseng;Fresh Common Ginger;Sweet Wormwood

Level1 Name

2.清热药(64-64)

Level2 Name

5.清虚热药(5-5)

Admet Psa 2 D

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

3.5563.628

Es Sum Ss Nh2

Es Sum Sss Ch

00.577

Es Sum Sss Nh

Es Sum Ssss C

0.2540.358

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.9285.135

Admet Ext Ppb

-0.8065420.703105

Drug Likeness

0.562

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

2426

Num Ring Bonds

Organic Count

1516

Rad Of Gyration

1.69971.71362

Shadow Xyfrac

0.639860.65832

Shadow Xzfrac

0.567610.65387

Shadow Yzfrac

0.582120.64842

Strain Energy

2.596.05

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

204.188218.203

Molecular Sasa

420.806433.647

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.507910.5812

Shadow Ylength

9.029349.11846

Shadow Zlength

5.713837.01745

Level1 Name En

heat-clearing medicinal

Level2 Name En

deficiency heatclearing medicinal

Admet Bbb Level

Isomeric Smiles

CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C

Molecular Savol

359.151369.104

Molecule Weight

218.42

Num Atom Classes

1415

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.2606770.373315

Admet Solubility

-5.513-5.849

Canonical Smiles

CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C

Herb Alias Names

(+)-gamma-elemene30824-67-0gamma Elemene [WHO-DD]4J4Q7UH7EK.gamma.-Elemene(1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexaneCyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-, (1S,2S)-(1S,2S)-1-Ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)cyclohexane(1S,2S)-1-Methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)-1-vinylcyclohexane

Minimized Energy

3.239.46

Molecular Volume

202.02218.14

Molecular Weight

204.351218.378

Num Macro Chains

Molecular Formula

C15H24C16H26

Molecular Formula

C15H24

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

1516

Num Explicit Bonds

1516

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.373-5.052

Admet Ext Hepatotoxic

-4.08035-4.99308

Admet Unknown Alog P98

Molecular Surface Area

271.38297.46

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

Admet Ext Ppb Applicability#Md

8.283348.91439

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.640110.6419

Admet Ext Ppb Applicability#Mdpvalue

0.9977810.999922

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

9.117949.12661

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0420660.042198

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.3942110.398425