IngredientID 14036

Cembrene-a

C20H32

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14036
Core Entity Id: 18770
Source Entity Count: 1
Preferred Name: Cembrene-a
Name En
Pubchem Id: 162965467
Smiles Canonical: CC1=C\C/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)/C=C\1
Molecular Formula: C20H32
Molecular Weight: 272.4760
Inchikey: DMHADBQKVWXPPM-JXXMNCPBSA-N
Inchi: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10+,19-11+/t20-/m1/s1
Isomeric Smiles: C/C/1=C/CC/C(=C\C[C@H](CC/C(=C\CC1)/C)C(=C)C)/C
Cas Id: 31570-39-5
Ob Score: 16.7350
Mol Logp: 6.6178
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.4620
Polar Surface Area: 0.0000
Molecular Volume: 275.7700
Alogp: 6.9070

Names

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

Name

Cembrene,A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Neocembrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cembrene,a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cembrene,a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cembrene-A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neocembrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neocembrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neocembrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neocembrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neocembrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cembrene-A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cembrene-A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

乳香

Role

TCM_name

Source

TCMBank

Preferred

Name

西伯利亚云杉

Role

TCM_name

Source

TCMBank

Preferred

Name

XI BO LI YA YUN SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

RU XIANG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Siberian Spruce

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Cembrene

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Cembrene

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Cembrene A

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Cembrene A

Role

alias

Source

HERB_v2

Preferred

Name

(1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene

Role

alias

Source

itcmdb_public

Preferred

Name

(1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene

Role

alias

Source

HERB_v2

Preferred

Name

(1E,5E,9E,12R)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene

Role

alias

Source

SymMap_v2

Preferred

Name

(R)-(-)-Cembrene A

Role

alias

Source

HERB_v2

Preferred

Name

(R)-(-)-Cembrene A

Role

alias

Source

itcmdb_public

Preferred

Name

2WGK4P4230

Role

alias

Source

itcmdb_public

Preferred

Name

2WGK4P4230

Role

alias

Source

HERB_v2

Preferred

Name

31570-39-5

Role

alias

Source

HERB_v2

Preferred

Name

31570-39-5

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSZ0A

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:7501

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7501

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL571450

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL571450

Role

alias

Source

HERB_v2

Preferred

Name

Neocembrene A

Role

alias

Source

HERB_v2

Preferred

Name

Neocembrene A

Role

alias

Source

itcmdb_public

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cembrene,ANeocembrene乳香西伯利亚云杉XI BO LI YA YUN SHANRU XIANGSiberian Spruce(+)-Cembrene(+)-Cembrene A(1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene(1E,5E,9E,12R)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene(R)-(-)-Cembrene A2WGK4P423031570-39-5AC1NSZ0ACHEBI:7501CHEMBL571450Neocembrene A8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

31570-39-5

Herb

HBIN020075HBIN020076HBIN036579

Npass

NPC102130NPC72030

Tcmid

15352

Tcmsp

MOL000993MOL001269

Sym Map

SMIT03477SMIT03716SMIT16820

Pub Chem

162965467452722625281384

Tcmbank

TCMBANKIN006891TCMBANKIN008157TCMBANKIN053975TCMBANKIN060022

Etcm Ingredient

Neocembrenecembrene Acembrene,acembrene-A

Itcmdb Generated

ITX-INGREDIENT-1396280653E0ITX-INGREDIENT-3600F16E456AITX-INGREDIENT-632951D2EB8BITX-INGREDIENT-748014442026ITX-INGREDIENT-97621F4D0331ITX-INGREDIENT-B2F18D4B8EE3

Attributes

Merged source attributes and domain-specific metadata.

3.44643

2.84922

Bic

0.75168

Cic

0.87548

Phi

7.6547

Sic

0.79743

Log D

6.907

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

6.907

Chi 0

14.9578

Chi 1

9.48606

Chi 2

8.33612

In Ch I

InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10+,19-11+/t20-/m1/s1InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8-,18-12-,19-11-/t20-/m1/s1

Mol Wt

272.4759999999999272.476

Pmi X

171.888

Cas Id

31570-39-5

Energy

22.95

Sc 3 C

Sc 3 P

Smiles

C([H])(/[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])/C(/C([H])([H])[H])=C([H])/C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C1([H])[H]CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C[C@]1([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C1([H ])[H]

Zagreb

37 Flag

Chi 3 C

1.36602

Chi 3 P

5.79101

Chi V 0

14.077

Chi V 1

8.1495

Chi V 2

6.62913

C Count

Kappa 1

18.05

Kappa 2

9.84959

Kappa 3

8.14792

Mol Log P

6.6178000000000066.761900000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

95.424

Chi 3 Ch

Dipole X

-1e-05

Dipole Y

Dipole Z

-1e-05

Iac Mean

0.96123

In Ch Ikey

DMHADBQKVWXPPM-JXXMNCPBSA-NVWSPQDDPRITBAM-KPGNMOGWSA-NVWSPQDDPRITBAM-OGLCFNMDSA-N

Is Chiral

Ob Score

16.73516.73516516.7351650523.5716508723.57165123.572

Suppress

Tcm Name

乳香西伯利亚云杉

Admet Bbb

1.981

Chi V 3 C

1.04433

Chi V 3 P

4.27223

Es Sum D O

Es Sum T N

E Adj Equ

217.426

E Adj Mag

282.193

Hba Count

Hbd Count

Iac Total

49.9843

Jurs Rasa

Jurs Rncg

0.08027

Jurs Rncs

1.9777

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

484.985

Jurs Tasa

484.985

Jurs Tpsa

Num Atoms

Num Bonds

Num Rings

Shadow Xy

85.0031

Shadow Xz

49.981

Shadow Yz

40.9079

Shadow Nu

2.53807

Tcm Name2

XI BO LI YA YUN SHAN

V Adj Equ

187.598

V Adj Mag

212.877

Mol2 Path

/TCM_database/2003_3d_all/6184.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/cembrene A.mol2

Reference

658, 1521

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

17.0127

Kappa 2 Am

8.99879

Kappa 3 Am

7.36877

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

11.881

Es Sum Dss C

4.462

Es Sum S Ch3

11.429

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-484.985

Jurs Dpsa 3

25.6294

Jurs Fnsa 1

Jurs Fnsa 2

-1.06169

Jurs Fnsa 3

-0.05285

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

484.985

Jurs Pnsa 2

-514.901

Jurs Pnsa 3

-25.6294

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

235.21

Jurs Wnsa 2

-249.719

Jurs Wnsa 3

-12.4299

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

RU XIANGSiberian Spruce

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

1.活血止痛药(7-7)

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

5.973

Es Sum Ss Nh2

Es Sum Sss Ch

1.42

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

6.907

Admet Ext Ppb

4.64023

Drug Likeness

0.4620.471

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

2.15597

Shadow Xyfrac

0.55856

Shadow Xzfrac

0.69553

Shadow Yzfrac

0.68226

Strain Energy

11.74

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

272.25

Molecular Sasa

552.119

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.505

Shadow Ylength

11.2685

Shadow Zlength

5.32097

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating analgesic medicinal

Admet Bbb Level

Isomeric Smiles

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

Molecular Savol

471.998

Molecule Weight

272.52

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.04475

Admet Solubility

-7.452

Canonical Smiles

CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)CCC1=CCCC(=CCC=C(C=CC(CC1)C(C)C)C)C

Herb Alias Names

(+)-Cembrene A

Minimized Energy

11.21

Molecular Weight

272.250

Molecular Volume

275.77

Molecular Weight

272.468272.47

Num Macro Chains

Molecular Formula

C20H32

Molecular Formula

C20H32C20H34

Molecular Formula

C20H32

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

-6.835

Admet Ext Hepatotoxic

-10.2156

Admet Unknown Alog P98

Molecular Surface Area

348.02

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

8.63351

Fda Maximum Daily Dose (Fdamdd)

0.3660.5260.885

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.2708

Admet Ext Ppb Applicability#Mdpvalue

0.999439

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

8.35749

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.013217

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.766239

Quantitative Estimate Of Drug Likeness（Qed）

0.4620.471