IngredientID 29534

Petasin

C20H28O3

Relationship Network

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Herb: 3Ingredient: 1Reference: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29534
Core Entity Id: 36010
Source Entity Count: 1
Preferred Name: Petasin
Name En
Pubchem Id: 5281526
Smiles Canonical: CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C
Molecular Formula: C20H28O3
Molecular Weight: 316.4410
Inchikey: ISTBXSFGFOYLTM-NZEDGPFZSA-N
Inchi: InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C
Cas Id
Ob Score
Mol Logp: 4.3921
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.4400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Petasin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Petasin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Petasin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

petasin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Petasin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Petasin

Role

alias

Source

itcmdb_public

Preferred

Name

2-Butanoic acid, 2-methyl-, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (1R-(1alpha,2beta(Z),7beta,8aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Butanoic acid, 2-methyl-, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (1R-(1alpha,2beta(Z),7beta,8aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

26577-85-5

Role

alias

Source

HERB_v2

Preferred

Name

26577-85-5

Role

alias

Source

itcmdb_public

Preferred

Name

9Z0Q32J0QC

Role

alias

Source

itcmdb_public

Preferred

Name

9Z0Q32J0QC

Role

alias

Source

HERB_v2

Preferred

Name

C09706

Role

alias

Source

itcmdb_public

Preferred

Name

C09706

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8030

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8030

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9Z0Q32J0QC

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9Z0Q32J0QC

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Petasin2-Butanoic acid, 2-methyl-, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (1R-(1alpha,2beta(Z),7beta,8aalpha))-2-Butenoic acid, 2-methyl-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-26577-85-59Z0Q32J0QCC09706CHEBI:8030UNII-9Z0Q32J0QC[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Hit

C1152

Herb

HBIN039348

Npass

NPC113389

Tcmid

16999

Tcm Id

193223491

Pub Chem

5281526

Tcmbank

TCMBANKIN010896

Etcm Ingredient

Petasin

Itcmdb Generated

ITX-INGREDIENT-29F8C4496C72

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1

Mol Wt

316.4410000000001

Smiles

CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C

Mol Log P

4.392100000000004

In Ch Ikey

ISTBXSFGFOYLTM-NZEDGPFZSA-N

Num Hdonors

Drug Likeness

0.44

Num Hacceptors

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C

Canonical Smiles

CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C

Herb Alias Names

26577-85-5(+)-PetasinUNII-9Z0Q32J0QC9Z0Q32J0QCCHEBI:8030C09706[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate2-Butanoic acid, 2-methyl-, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (1R-(1alpha,2beta(Z),7beta,8aalpha))-2-Butenoic acid, 2-methyl-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-

Molecular Weight

316.200

Molecular Weight

316.4 g/mol

Molecular Formula

C20H28O3

Molecular Formula

C20H28O3

Molecular Formula

C20H28O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.342

Quantitative Estimate Of Drug Likeness（Qed）

0.427