IngredientID 14035

Cembrene

C20H32

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14035
Core Entity Id: 18769
Source Entity Count: 1
Preferred Name: Cembrene
Name En
Pubchem Id: 11747713
Smiles Canonical: C([H])([H])(\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C1([H])[H])\C([H])=C(/C([H])([H])[H])\C1([H ])[H]
Molecular Formula: C20H32
Molecular Weight: 272.4760
Inchikey: DMHADBQKVWXPPM-HPKGDXISSA-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+
Isomeric Smiles: C/C/1=C/CC/C(=C\C/C=C(\C=C/[C@H](CC1)C(C)C)/C)/C
Cas Id
Ob Score: 21.5526
Mol Logp: 6.6178
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.4710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cembrene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1,3,6,10-cyclotetradecatetraene,14-isopropyl-3,7,11-trimethyl

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,3,6,10-cyclotetradecatetraene,14-isopropyl-3,7,11-trimethyl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cembrene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cembrene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cembrene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cembrene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cembrene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cembrene;1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl

Role

preferred

Source

TCMBank

Preferred

Yes

Name

海松子

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI SONG ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Korean Pine Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2E,7E,11E)-2,4(18),7,11-Cembratraene

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2E,7E,11E)-2,4(18),7,11-Cembratraene

Role

alias

Source

itcmdb_public

Preferred

Name

(S,1E,3Z,6E,10E)-14-Isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene

Role

alias

Source

itcmdb_public

Preferred

Name

(S,1E,3Z,6E,10E)-14-Isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, (1E,3Z,6E,10E,14S)-

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, (1E,3Z,6E,10E,14S)-

Role

alias

Source

HERB_v2

Preferred

Name

14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraene #

Role

alias

Source

itcmdb_public

Preferred

Name

14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraene #

Role

alias

Source

HERB_v2

Preferred

Name

1898-13-1

Role

alias

Source

itcmdb_public

Preferred

Name

1898-13-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:29550

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:29550

Role

alias

Source

itcmdb_public

Preferred

Name

Cembrene

Role

alias

Source

itcmdb_public

Preferred

Name

Cembrene

Role

alias

Source

HERB_v2

Preferred

Name

DMHADBQKVWXPPM-HPKGDXISSA-N

Role

alias

Source

HERB_v2

Preferred

Name

DMHADBQKVWXPPM-HPKGDXISSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

Thunbergen

Role

alias

Source

HERB_v2

Preferred

Name

Thunbergen

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1,3,6,10-cyclotetradecatetraene,14-isopropyl-3,7,11-trimethylcembrene;1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl海松子HAI SONG ZIKorean Pine Seed(1S,2E,7E,11E)-2,4(18),7,11-Cembratraene(S,1E,3Z,6E,10E)-14-Isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-1,3,6,10-Cyclotetradecatetraene, 3,7,11-trimethyl-14-(1-methylethyl)-, (1E,3Z,6E,10E,14S)-14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraene #1898-13-1CHEBI:29550DMHADBQKVWXPPM-HPKGDXISSA-NThunbergen

Cross References

Trusted external identifiers retained for this final record.

Cas

1898-13-1

Herb

HBIN001078HBIN020074

Npass

NPC90697

Tcmid

338541921

Tcmsp

MOL000984

Sym Map

SMIT03470

Tcm Id

245475825

Pub Chem

11747713131752064134128866232812174434835377896643077064366629170031791746509

Tcmbank

TCMBANKIN054025TCMBANKIN060023

Etcm Ingredient

Cembrene

Itcmdb Generated

ITX-INGREDIENT-826E990FC425ITX-INGREDIENT-E5CD26A4F4ED

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

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+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

Mol Wt

272.476

Smiles

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

Mol Log P

6.617800000000006

Version

v1,v2

In Ch Ikey

DMHADBQKVWXPPM-HPKGDXISSA-NDMHADBQKVWXPPM-JNTUPPFWSA-N

Ob Score

21.55261621.5526164421.553

Suppress

Tcm Name

海松子

Tcm Name2

HAI SONG ZI

Mol2 Path

/TCM_database/2003_3d_all/1287.mol2

Reference

Num Hdonors

Tcm Name En

Korean Pine Seed

Drug Likeness

0.471

Num Hacceptors

Isomeric Smiles

C/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=C(\C=C\C(CC1)C(C)C)/C)/C

Molecule Weight

272.52

Canonical Smiles

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

Herb Alias Names

ThunbergenCembrene(1S,2E,7E,11E)-2,4(18),7,11-Cembratraene14-Isopropyl-3,7,11-trimethyl-1,3,6,10-cyclotetradecatetraene #1,3,6,10-Cyclotetradecatetraene, 14-isopropyl-3,7,11-trimethyl-, (+)-

Molecular Weight

272.250

Molecular Weight

272.47

Molecular Formula

C20H32

Molecular Formula

C20H32C20H34

Molecular Formula

C20H32

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.793

Quantitative Estimate Of Drug Likeness（Qed）

0.471