IngredientID 10293

Alpha-cis-bergamotene

C15H24

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10293
Core Entity Id: 14601
Source Entity Count: 1
Preferred Name: Alpha-cis-bergamotene
Name En
Pubchem Id: 6429302
Smiles Canonical: CC1=CCC2CC1C2(C)CCC=C(C)C
Molecular Formula: C15H24
Molecular Weight: 204.3570
Inchikey: YMBFCQPIMVLNIU-KKUMJFAQSA-N
Inchi: InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1
Isomeric Smiles: CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)C
Cas Id: 13474-59-4
Ob Score: 18.4280
Mol Logp: 4.7252
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 3
Drug Likeness: 0.5830
Polar Surface Area: 0.0000
Molecular Volume: 205.7900
Alogp: 4.6990

Names

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

Name

.Alpha.-Cis-Bergamotene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

.Alpha.-Cis-Bergamotene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

.alpha.-cis-bergamotene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-cis-bergamotene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bergamotene (Z,.Alpha.,Cis)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bergamotene (z,.alpha.,cis)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bergamotene (z,.alpha.,cis)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-cis-bergamotene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-cis-bergamotene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-endo-alpha-bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-endo-alpha-bergamotene

Role

alias

Source

HERB_v2

Preferred

Name

(-)-exo-alpha-bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-exo-alpha-bergamotene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5S,7S)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

Role

alias

Source

TCMBank

Preferred

Name

(E)-(-)-alpha-bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-(-)-alpha-bergamotene

Role

alias

Source

HERB_v2

Preferred

Name

(Z)-trans-.alpha.-bergamotene

Role

alias

Source

TCMBank

Preferred

Name

.alpha.-cis-bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

13474-59-4

Role

alias

Source

HERB_v2

Preferred

Name

13474-59-4

Role

alias

Source

itcmdb_public

Preferred

Name

18252-46-5

Role

alias

Source

itcmdb_public

Preferred

Name

18252-46-5

Role

alias

Source

HERB_v2

Preferred

Name

2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, cis-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, cis-

Role

alias

Source

HERB_v2

Preferred

Name

599TK2712C

Role

alias

Source

itcmdb_public

Preferred

Name

599TK2712C

Role

alias

Source

HERB_v2

Preferred

Name

Bicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-penten-1-yl)-, (1R,5R,6R)-rel-

Role

alias

Source

itcmdb_public

Preferred

Name

Bicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-penten-1-yl)-, (1R,5R,6R)-rel-

Role

alias

Source

HERB_v2

Preferred

Name

UNII-599TK2712C

Role

alias

Source

HERB_v2

Preferred

Name

UNII-599TK2712C

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-VTF86SPQ4S

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-VTF86SPQ4S

Role

alias

Source

HERB_v2

Preferred

Name

VTF86SPQ4S

Role

alias

Source

itcmdb_public

Preferred

Name

VTF86SPQ4S

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Bergamotene, (E)-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Bergamotene, (E)-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-cis-bergamotene

Role

alias

Source

HERB_v2

Preferred

Name

bergamotene (Z,.alpha.,trans)

Role

alias

Source

TCMBank

Preferred

Name

cis-alpha-Bergamotene

Role

alias

Source

HERB_v2

Preferred

Name

cis-alpha-Bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

l-trans-.alpha.-Bergamotene

Role

alias

Source

TCMBank

Preferred

Name

trans-alpha-Bergamotene

Role

alias

Source

HERB_v2

Preferred

Name

trans-alpha-Bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

Alpha-Bergamotene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-bergamotene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-Bergamotene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-bergamotene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia capillaries

Role

TCM_name2

Source

TCMBank

Preferred

Name

Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17699-05-7

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Dimethyl-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

HERB_v2

Preferred

Name

2,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

itcmdb_public

Preferred

Name

2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

Role

alias

Source

itcmdb_public

Preferred

Name

2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Bicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

alpha-trans-Bergamotene

Role

alias

Source

itcmdb_public

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

cis-alpha-bergamotene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus medica L

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

.Alpha.-Cis-BergamoteneBergamotene (Z,.Alpha.,Cis)(-)-endo-alpha-bergamotene(-)-exo-alpha-bergamotene(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene(1S,5S,7S)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene(E)-(-)-alpha-bergamotene(Z)-trans-.alpha.-bergamotene13474-59-418252-46-52-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, cis-599TK2712CBicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-penten-1-yl)-, (1R,5R,6R)-rel-UNII-599TK2712CUNII-VTF86SPQ4SVTF86SPQ4Salpha-Bergamotene, (E)-(-)-bergamotene (Z,.alpha.,trans)cis-alpha-Bergamotenel-trans-.alpha.-Bergamotenetrans-alpha-BergamoteneAlpha-Bergamotene茵陈Artemisia capillariesVirgate wormwood herb17699-05-72,6-Dimethyl-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]hept-2-ene2,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-Bicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-alpha-trans-Bergamotene4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal香橼Citrus medica LXIANG YUAN5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

13474-59-4

Herb

HBIN015452HBIN015453HBIN017904HBIN015392HBIN015733HBIN018429

Npass

NPC214691NPC34025NPC150643

Tcmid

2410235529360262306249823882339864

Tcmsp

MOL004776MOL011148

Sym Map

SMIT02006SMIT06632SMIT12082SMIT02370SMIT14457

Tcm Id

432694368596963

Pub Chem

6429302642930386608

Tcmbank

TCMBANKIN002921TCMBANKIN018352TCMBANKIN049265TCMBANKIN007024TCMBANKIN060012

Etcm Ingredient

alpha-cis-bergamotenealpha-Bergamotene

Itcmdb Generated

ITX-INGREDIENT-DB92DF8433A4ITX-INGREDIENT-4BDC34D8BAEFITX-INGREDIENT-C38B03ABE78FITX-INGREDIENT-65125EC8A40D

Attributes

Merged source attributes and domain-specific metadata.

3.10689

1.98023

Bic

0.74507

Cic

0.79999

Phi

2.78764

Sic

0.79523

Log D

4.699

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.699

Chi 0

11.052

Chi 1

7.03752

Chi 2

6.88564

In Ch I

InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1

Mol Wt

204.357

Pmi X

49.453

Cas Id

13474-59-4

Energy

37.03

Sc 3 C

Sc 3 P

Smiles

CC1=CCC2CC1C2(C)CCC=C(C)C

Zagreb

37 Flag

Chi 3 C

1.5989

Chi 3 P

5.47241

Chi V 0

10.6378

Chi V 1

6.33817

Chi V 2

5.99502

C Count

Kappa 1

11.4844

Kappa 2

4.10763

Kappa 3

1.96875

Mol Log P

4.725200000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

68.524

Chi 3 Ch

Dipole X

-1e-05

Dipole Y

Dipole Z

Iac Mean

0.96123

In Ch Ikey

YMBFCQPIMVLNIU-KKUMJFAQSA-NYMBFCQPIMVLNIU-SOUVJXGZSA-N

Is Chiral

Ob Score

18.42818.4280762328.6728.67015228.6701523

Suppress

Tcm Name

茵陈

Admet Bbb

1.298

Chi V 3 C

1.3945

Chi V 3 P

4.75848

Es Sum D O

Es Sum T N

E Adj Equ

178.23

E Adj Mag

268.078

Hba Count

Hbd Count

Iac Total

37.4882

Jurs Rasa

Jurs Rncg

0.11666

Jurs Rncs

1.57793

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

407.696

Jurs Tasa

407.696

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

54.3737

Shadow Xz

50.6206

Shadow Yz

29.0863

Shadow Nu

1.88149

Tcm Name2

Artemisia capillaries

V Adj Equ

132.757

V Adj Mag

160

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/alpha-bergamotene.mol2

Chi V 3 Ch

Dipole Mag

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

10.9801

Kappa 2 Am

3.80822

Kappa 3 Am

1.79268

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

Es Sum Dds N

Es Sum Ds Ch

4.874

Es Sum Dss C

3.132

Es Sum S Ch3

9.254

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-407.696

Jurs Dpsa 3

19.1037

Jurs Fnsa 1

Jurs Fnsa 2

-0.73547

Jurs Fnsa 3

-0.04686

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

407.696

Jurs Pnsa 2

-299.845

Jurs Pnsa 3

-19.1037

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

166.216

Jurs Wnsa 2

-122.246

Jurs Wnsa 3

-7.78851

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Virgate wormwood herb

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

3.利水退黄药(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

5.471

Es Sum Ss Nh2

Es Sum Sss Ch

1.887

Es Sum Sss Nh

Es Sum Ssss C

0.629

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.699

Admet Ext Ppb

0.691469

Drug Likeness

0.583

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

Num Ring Bonds

Organic Count

Rad Of Gyration

1.99433

Shadow Xyfrac

0.67743

Shadow Xzfrac

0.64629

Shadow Yzfrac

0.68181

Strain Energy

2.9

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

204.188

Molecular Sasa

412.939

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.1394

Shadow Ylength

6.61186

Shadow Zlength

6.45202

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)CCC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C

Molecular Savol

351.713

Molecule Weight

204.39

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

2.62475

Admet Solubility

-5.334

Canonical Smiles

CC1=CCC2CC1C2(C)CCC=C(C)C

Herb Alias Names

alpha-cis-bergamotene(-)-endo-alpha-bergamotenecis-alpha-Bergamotene18252-46-5VTF86SPQ4SUNII-VTF86SPQ4S2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, cis-Bicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-penten-1-yl)-, (1R,5R,6R)-rel-(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene

Minimized Energy

34.13

Molecular Weight

204.190

Molecular Volume

205.79

Molecular Weight

0204.35

Molecule Formula

C15H24

Num Macro Chains

Molecular Formula

C15H24

Molecular Formula

C15H24

Molecular Formula

C15H24

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

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

-4.534

Admet Ext Hepatotoxic

-6.56958

Admet Unknown Alog P98

Molecular Surface Area

252.24

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

8.38833

Fda Maximum Daily Dose (Fdamdd)

0.082

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.275

Admet Ext Ppb Applicability#Mdpvalue

0.999855

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

7.64172

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.077102

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.955436

Quantitative Estimate Of Drug Likeness（Qed）

0.583