IngredientID 12054

Bata-caryophyllene

C15H24

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12054
Core Entity Id: 16566
Source Entity Count: 1
Preferred Name: Bata-caryophyllene
Name En
Pubchem Id: 20831623
Smiles Canonical: C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C
Molecular Formula: C15H24
Molecular Weight: 204.3570
Inchikey: NPNUFJAVOOONJE-IOMPXFEGSA-N
Inchi: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1
Isomeric Smiles: C/C/1=C\CCC(=C)[C@@H]2CC([C@H]2CC1)(C)C
Cas Id
Ob Score
Mol Logp: 4.7252
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.5010
Polar Surface Area: 0.0000
Molecular Volume: 201.6800
Alogp: 4.7530

Names

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

Name

Bata-Caryophyllene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bata-caryophyllene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bata-caryophyllene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bata-Caryophyllene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

bata-Caryophyllene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄花蒿;石菖蒲;洋蓍草;牡蒿;白菖;枸橘;五色梅;冰片;天名精;假荆芥;野香茅;黄果茄;侧柏叶;樟木;广藿香;九里香;茵陈蒿;麝香草;蜂斗菜;胡萝卜;紫苏叶;青蒿;藿香;啤酒花;杜松果实;满山红;山胡椒;白豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG HUA HAO;SHI CHANG PU;YANG SHI CAO;MU HAO;BAI CHANG;GOU JU;WU SE MEI;BING PIAN;TIAN MING JING;JIA JING JIE;YE XIANG MAO;HUANG GUO QIE;CE BAI YE;ZHANG MU;GUANG HUO XIANG;JIU LI XIANG;YIN CHEN HAO;SHE XIANG CAO;FENG DOU CAI;HU LUO BO;ZI SU YE;QING HAO;HUO XIANG;JIAN ZI SU YE;PI JIU HUA;DU SONG SHI;MAN SHAN HONG;SHAN HU JIAO;BAI DOU KOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sweet Wormwood;GrassIeaf SweetfIag ;Common Yarrow;Japanese Wormwood ;Drug SweetfIag;Trifol iate-orange ;Common Lantana;BorneoI;Common Carpesium;Catnip;Goering Lemongrass ;Yellowfruit Nightshade ;Chinese Arborvitae Leaf;Camphortree;CabIin PatchouIi;Common Jasminorange;CapiIIary Wormwood;Thyme;Japanese Butterbur;Carrot;Common PeriIIa Leaf;CeIery Wormwood;Wrinkled Gianthyssop ;Acute Common PeriIIa Leaf;European Hop FemaIe-fIower;Stiffleaf juniper Fruit ;Dahurian Rhododendron;GreybIue Spicebush ;Round Cardamom

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-(E)-beta-caryophyllene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-(E)-beta-caryophyllene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-beta-caryophyllene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-beta-caryophyllene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-caryophyllene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-caryophyllene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo(7.2.0)undec-4-ene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

Role

alias

Source

HERB_v2

Preferred

Name

10579-93-8

Role

alias

Source

itcmdb_public

Preferred

Name

10579-93-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:63190

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:63190

Role

alias

Source

itcmdb_public

Preferred

Name

[1S-(1R*,4E,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Role

alias

Source

HERB_v2

Preferred

Name

[1S-(1R*,4E,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Role

alias

Source

itcmdb_public

Preferred

Name

trans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Role

alias

Source

itcmdb_public

Preferred

Name

trans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Role

alias

Source

HERB_v2

Preferred

Name

beta-caryophyllene;Caryophyllene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

花椒;桂枝

Role

TCM_name

Source

TCMBank

Preferred

Name

Zanthoxylum schinifolium

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pricklyash peel;Cinnamomum cassia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17.温里药(11-13);1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal;exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

黄花蒿;石菖蒲;洋蓍草;牡蒿;白菖;枸橘;五色梅;冰片;天名精;假荆芥;野香茅;黄果茄;侧柏叶;樟木;广藿香;九里香;茵陈蒿;麝香草;蜂斗菜;胡萝卜;紫苏叶;青蒿;藿香;啤酒花;杜松果实;满山红;山胡椒;白豆蔻HUANG HUA HAO;SHI CHANG PU;YANG SHI CAO;MU HAO;BAI CHANG;GOU JU;WU SE MEI;BING PIAN;TIAN MING JING;JIA JING JIE;YE XIANG MAO;HUANG GUO QIE;CE BAI YE;ZHANG MU;GUANG HUO XIANG;JIU LI XIANG;YIN CHEN HAO;SHE XIANG CAO;FENG DOU CAI;HU LUO BO;ZI SU YE;QING HAO;HUO XIANG;JIAN ZI SU YE;PI JIU HUA;DU SONG SHI;MAN SHAN HONG;SHAN HU JIAO;BAI DOU KOUSweet Wormwood;GrassIeaf SweetfIag ;Common Yarrow;Japanese Wormwood ;Drug SweetfIag;Trifol iate-orange ;Common Lantana;BorneoI;Common Carpesium;Catnip;Goering Lemongrass ;Yellowfruit Nightshade ;Chinese Arborvitae Leaf;Camphortree;CabIin PatchouIi;Common Jasminorange;CapiIIary Wormwood;Thyme;Japanese Butterbur;Carrot;Common PeriIIa Leaf;CeIery Wormwood;Wrinkled Gianthyssop ;Acute Common PeriIIa Leaf;European Hop FemaIe-fIower;Stiffleaf juniper Fruit ;Dahurian Rhododendron;GreybIue Spicebush ;Round Cardamom(+)-(E)-beta-caryophyllene(+)-beta-caryophyllene(+)-caryophyllene(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo(7.2.0)undec-4-ene(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene10579-93-8CHEBI:63190[1S-(1R*,4E,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-enetrans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-enebeta-caryophyllene;Caryophyllene花椒;桂枝Zanthoxylum schinifoliumPricklyash peel;Cinnamomum cassia17.温里药(11-13);1.解表药(28-28)interior-warming medicinal;exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017616

Npass

NPC309182

Tcmid

30750

Sym Map

SMIT19130

Pub Chem

20831623

Tcmbank

TCMBANKIN055363TCMBANKIN050552

Etcm Ingredient

bata-Caryophyllene

Itcmdb Generated

ITX-INGREDIENT-29C2E238E424ITX-INGREDIENT-BEFC2C0D675FITX-INGREDIENT-478533A7B1B7

Attributes

Merged source attributes and domain-specific metadata.

3.18989

2.11962

Bic

0.76497

Cic

0.71699

Phi

2.78764

Sic

0.81648

Log D

4.753

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.753

Chi 0

11.052

Chi 1

7.00483

Chi 2

7.05376

In Ch I

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1

Mol Wt

204.357

Pmi X

84.3007

Energy

63.14

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C1([H])[H]

Zagreb

37 Flag

Chi 3 C

1.82878

Chi 3 P

5.34015

Chi V 0

10.4747

Chi V 1

6.33831

Chi V 2

6.19176

C Count

Kappa 1

11.4844

Kappa 2

4.10763

Kappa 3

2.24

Mol Log P

4.725200000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

67.452

Chi 3 Ch

Dipole X

Dipole Y

-0.00001

Dipole Z

Iac Mean

0.96123

In Ch Ikey

NPNUFJAVOOONJE-IOMPXFEGSA-N

Is Chiral

Suppress

Tcm Name

Admet Bbb

1.315

Chi V 3 C

1.63464

Chi V 3 P

4.56779

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

0.13196

Jurs Rncs

6.47039

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

382.578

Jurs Tasa

382.578

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

56.3675

Shadow Xz

39.4675

Shadow Yz

34.2106

Shadow Nu

1.7014

Tcm Name2

V Adj Equ

132.757

V Adj Mag

160

Mol2 Path

/TCM_database/2003_3d_all/1226.mol2

Reference

11, 658, 660

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

2.04417

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

4.301

Es Sum Dds N

Es Sum Ds Ch

2.419

Es Sum Dss C

3.107

Es Sum S Ch3

7.144

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-382.578

Jurs Dpsa 3

20.8522

Jurs Fnsa 1

Jurs Fnsa 2

-0.75409

Jurs Fnsa 3

-0.05451

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

382.578

Jurs Pnsa 2

-288.497

Jurs Pnsa 3

-20.8523

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

146.366

Jurs Wnsa 2

-110.372

Jurs Wnsa 3

-7.9776

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Level1 Name

17.温里药(11-13);1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

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

6.481

Es Sum Ss Nh2

Es Sum Sss Ch

1.727

Es Sum Sss Nh

Es Sum Ssss C

0.567

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.753

Admet Ext Ppb

2.73495

Drug Likeness

0.501

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

1.81709

Shadow Xyfrac

0.69815

Shadow Xzfrac

0.7306

Shadow Yzfrac

0.72093

Strain Energy

10.61

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

411.971

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.58699

Shadow Ylength

8.42155

Shadow Zlength

5.63476

Level1 Name En

interior-warming medicinal;exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

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

Molecular Savol

350.705

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.371397

Admet Solubility

-5.688

Canonical Smiles

CC1=CCCC(=C)C2CC(C2CC1)(C)C

Herb Alias Names

(+)-beta-caryophyllene(+)-caryophyllene10579-93-8(+)-(E)-beta-caryophylleneCHEBI:63190(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-enetrans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo(7.2.0)undec-4-enetrans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene[1S-(1R*,4E,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Minimized Energy

52.53

Molecular Weight

204.190

Molecular Volume

201.68

Molecular Weight

204.351

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

-4.458

Admet Ext Hepatotoxic

-8.50814

Admet Unknown Alog P98

Molecular Surface Area

251.28

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

8.26945

Fda Maximum Daily Dose (Fdamdd)

0.834

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.9277

Admet Ext Ppb Applicability#Mdpvalue

0.999929

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

8.88704

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.025296

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.514434

Quantitative Estimate Of Drug Likeness（Qed）

0.501