IngredientID 40019

Bicyclogermacrene

C15H24

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Herb: 12Ingredient: 1Target: 10Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 40019
Core Entity Id: 79126
Source Entity Count: 1
Preferred Name: Bicyclogermacrene
Name En
Pubchem Id: 11820258
Smiles Canonical: C/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C
Molecular Formula: C15H24
Molecular Weight: 204.3570
Inchikey: VPDZRSSKICPUEY-AGJXFOQBSA-N
Inchi: InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m0/s1
Isomeric Smiles: C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C
Cas Id: 24703-35-3
Ob Score: 21.6910
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: 204.7700
Alogp: 4.6990

Names

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

Name

(1S,4E,8E,10R)-4,8,11,11-Tetramethylbicyclo[8.1.0]Undeca-4,8-Diene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bicyclogermacrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(1S,4E,8E,10R)-4,8,11,11-Tetramethylbicyclo[8.1.0]Undeca-4,8-Diene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1S,4E,8E,10R)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1s,4e,8e,10r)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1s,4e,8e,10r)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bicyclogermacrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bicyclogermacrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bicyclogermacrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bicyclogermacrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

bicyclogermacrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

人参

Role

TCM_name

Source

TCMBank

Preferred

Name

当归

Role

TCM_name

Source

TCMBank

Preferred

Name

REN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Angelica sinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ginseng

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene

Role

alias

Source

itcmdb_public

Preferred

Name

Bicyclogermacrene

Role

alias

Source

HERB_v2

Preferred

Name

Bicyclogermacrene

Role

alias

Source

SymMap_v2

Preferred

Name

Bicyclogermacrene

Role

alias

Source

TCMBank

Preferred

Name

Bicyclogermacrene

Role

alias

Source

itcmdb_public

Preferred

Name

C20175

Role

alias

Source

HERB_v2

Preferred

Name

C20175

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:63709

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:63709

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:63709

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:63709

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL509566

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL509566

Role

alias

Source

TCMBank

Preferred

Name

LMPR0103100001

Role

alias

Source

HERB_v2

Preferred

Name

LMPR0103100001

Role

alias

Source

itcmdb_public

Preferred

Name

Q27132747

Role

alias

Source

HERB_v2

Preferred

Name

Q27132747

Role

alias

Source

itcmdb_public

Preferred

Name

VPDZRSSKICPUEY-IBYSFASBSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

VPDZRSSKICPUEY-IBYSFASBSA-N

Role

alias

Source

HERB_v2

Preferred

Name

trans-Bicyclogermacradiene

Role

alias

Source

HERB_v2

Preferred

Name

trans-Bicyclogermacradiene

Role

alias

Source

itcmdb_public

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.补血药 (6-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,4E,8E,10R)-4,8,11,11-Tetramethylbicyclo[8.1.0]Undeca-4,8-Diene人参当归REN SHENAngelica sinensisGinseng(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-dieneC20175CHEBI:63709CHEMBL509566LMPR0103100001Q27132747VPDZRSSKICPUEY-IBYSFASBSA-Ntrans-Bicyclogermacradiene13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

24703-35-3

Herb

HBIN003274HBIN018469

Npass

NPC268164

Tcmid

2352

Tcmsp

MOL001184MOL002121MOL010656

Sym Map

SMIT00448SMIT04424

Tcm Id

197126218

Pub Chem

11820258138945331389453721159022445838865315347

Tcmbank

TCMBANKIN017354TCMBANKIN037671TCMBANKIN055238

Etcm Ingredient

Bicyclogermacrene

Itcmdb Generated

ITX-INGREDIENT-B6CD3A936AFBITX-INGREDIENT-D42150B386C1

Attributes

Merged source attributes and domain-specific metadata.

2.97355

2.13146

Bic

0.71309

Cic

0.93333

Phi

2.78764

Sic

0.7611

Log D

4.699

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.699

Chi 0

11.052

Chi 1

7.01487

Chi 2

6.98865

In Ch I

InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m0/s1InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1

Mol Wt

204.3569999999999

Pmi X

84.70589.9185

Cas Id

24703-35-3

Energy

145.33159.88

Sc 3 C

Sc 3 P

Smiles

C1(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C2([H])[H])[C@@]12[H]C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])[C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])\C([H])=C(/C([H])([H])[H])\C1([H])[H]

Zagreb

37 Flag

Chi 3 C

1.72373

Chi 3 P

5.14185

Chi V 0

10.6378

Chi V 1

6.34497

Chi V 2

6.094486.09449

C Count

Kappa 1

11.4844

Kappa 2

4.10763

Kappa 3

2.57142

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

0.16666

Dipole X

-0.00001-1e-05

Dipole Y

-0.00001-1e-05

Dipole Z

-0.00001-1e-05

Iac Mean

0.96123

In Ch Ikey

VPDZRSSKICPUEY-AGJXFOQBSA-NVPDZRSSKICPUEY-JEPMYXAXSA-N

Is Chiral

Ob Score

21.69121.69102121.6910212630.72930.72911130.72911127

Suppress

Tcm Name

人参当归

Admet Bbb

1.298

Chi V 3 C

1.533

Chi V 3 P

4.31771

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

0.11642

Jurs Rncs

2.558852.78381

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

385.959391.755

Jurs Tasa

385.959391.755

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

56.172258.8542

Shadow Xz

42.456642.6792

Shadow Yz

34.476334.5881

Shadow Nu

1.839631.90262

Tcm Name2

REN SHEN

V Adj Equ

132.757

V Adj Mag

160

Mol2 Path

/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/bicyclogermacrene.mol2/TCM_database/2003_3d_all/893.mol2

Reference

Chi V 3 Ch

0.16666

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

2.35255

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

4.992

Es Sum Dss C

3.201

Es Sum S Ch3

9.465

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-385.959-391.756

Jurs Dpsa 3

18.48818.6139

Jurs Fnsa 1

Jurs Fnsa 2

-0.73207

Jurs Fnsa 3

-0.04752-0.04791

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

385.959391.755

Jurs Pnsa 2

-282.549-286.792

Jurs Pnsa 3

-18.488-18.6139

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

148.964153.472

Jurs Wnsa 2

-109.052-112.353

Jurs Wnsa 3

-7.13562-7.29212

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Angelica sinensisGinseng

Level1 Name

13.补虚药(60-62)

Level2 Name

3.补血药 (6-7)

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

5.212

Es Sum Ss Nh2

Es Sum Sss Ch

1.802

Es Sum Sss Nh

Es Sum Ssss C

0.575

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.699

Admet Ext Ppb

2.41578

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

1.953751.99982

Shadow Xyfrac

0.579710.59682

Shadow Xzfrac

0.664880.68773

Shadow Yzfrac

0.656670.66518

Strain Energy

78.7289.68

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

10.656811.0513

Shadow Ylength

8.923149.09252

Shadow Zlength

5.792885.80844

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

blood-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/CC/C/1=C\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/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

-0.587024

Admet Solubility

-5.636

Canonical Smiles

CC1=CCCC(=CC2C(C2(C)C)CC1)C

Herb Alias Names

Bicyclogermacrene(+)-bicyclogermacrenetrans-BicyclogermacradieneVPDZRSSKICPUEY-IBYSFASBSA-N

Minimized Energy

66.6170.2

Molecular Weight

204.190

Molecular Volume

204.77209.22

Molecular Weight

204.35204.351

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

-4.503

Admet Ext Hepatotoxic

-8.70337

Admet Unknown Alog P98

Molecular Surface Area

252.82

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

8.26325

Fda Maximum Daily Dose (Fdamdd)

0.185

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.929

Admet Ext Ppb Applicability#Mdpvalue

0.999931

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

8.88317

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.025235

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.516411

Quantitative Estimate Of Drug Likeness（Qed）

0.501