IngredientID 29984

Pinusolide

C21H30O4

Relationship Network

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Herb: 7Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29984
Core Entity Id: 36511
Source Entity Count: 1
Preferred Name: Pinusolide
Name En
Pubchem Id: 161721
Smiles Canonical: CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC
Molecular Formula: C21H30O4
Molecular Weight: 346.4670
Inchikey: WTKBZJAWPZXKJU-NLEAXPPASA-N
Inchi: InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
Isomeric Smiles: C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
Cas Id
Ob Score
Mol Logp: 4.2017
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 4
Drug Likeness: 0.5650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pimisolide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pinusolide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pimisolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pimisolide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pimisolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pinusolide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pinusolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pinusolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pinusolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pinusolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

侧柏叶

Role

TCM_name

Source

TCMBank

Preferred

Name

CE BAI YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Arborvitae Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S-(1alpha,4aalpha,5alpha,8abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-

Role

alias

Source

itcmdb_public

Preferred

Name

31685-80-0

Role

alias

Source

itcmdb_public

Preferred

Name

31685-80-0

Role

alias

Source

HERB_v2

Preferred

Name

6HV7MVZ4Y7

Role

alias

Source

HERB_v2

Preferred

Name

6HV7MVZ4Y7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69237

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69237

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL425068

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL425068

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90953637

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90953637

Role

alias

Source

HERB_v2

Preferred

Name

GLXC-17456

Role

alias

Source

itcmdb_public

Preferred

Name

GLXC-17456

Role

alias

Source

HERB_v2

Preferred

Name

Pinusolide

Role

alias

Source

itcmdb_public

Preferred

Name

Pinusolide

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19140299

Role

alias

Source

SymMap_v2

Preferred

Name

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Pimisolide侧柏叶CE BAI YEChinese Arborvitae Leaf1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S-(1alpha,4aalpha,5alpha,8abeta))-1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-31685-80-06HV7MVZ4Y7CHEBI:69237CHEMBL425068DTXSID90953637GLXC-17456SCHEMBL19140299methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Hit

C0665

Herb

HBIN039940HBIN040037

Npass

NPC137972NPC200513

Tcmid

1740832749

Sym Map

SMIT17236SMIT26152

Tcm Id

11069110701716

Pub Chem

161721

Tcmbank

TCMBANKIN040183TCMBANKIN060121

Etcm Ingredient

Pinusolide

Itcmdb Generated

ITX-INGREDIENT-00ECFD92E54CITX-INGREDIENT-67DD986C8D5EITX-INGREDIENT-B2079394D5A4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1

Mol Wt

346.4670000000001

Smiles

CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC

Mol Log P

4.201700000000003

Version

v1,v2v2

In Ch Ikey

WTKBZJAWPZXKJU-NLEAXPPASA-N

Suppress

Tcm Name

侧柏叶

Tcm Name2

CE BAI YE

Mol2 Path

/TCM_database/2007_3d_all/17422.mol2

Reference

1521, 3022, 3233, 3234, 3235

Num Hdonors

Tcm Name En

Chinese Arborvitae Leaf

Drug Likeness

0.565

Num Hacceptors

Isomeric Smiles

C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC

Canonical Smiles

CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC

Herb Alias Names

Pinusolide31685-80-0CHEBI:69237methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S-(1alpha,4aalpha,5alpha,8abeta))-1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-6HV7MVZ4Y7CHEMBL425068DTXSID90953637GLXC-17456

Molecular Weight

346.210

Molecular Weight

346.5 g/mol

Molecular Formula

C21H30O4

Molecular Formula

C21H30O4

Molecular Formula

C21H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.598

Quantitative Estimate Of Drug Likeness（Qed）

0.624