IngredientID 21002

Hancinol

C22H28O5

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21002
Core Entity Id: 26529
Source Entity Count: 1
Preferred Name: Hancinol
Name En
Pubchem Id: 176097
Smiles Canonical: CC1C(C2C(=O)C1(C=C(C2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC
Molecular Formula: C22H28O5
Molecular Weight: 372.4610
Inchikey: JBYGAWPYVWTNRG-KTHGADAFSA-N
Inchi: InChI=1S/C22H28O5/c1-7-10-22-12-17(27-6)21(3,24)19(20(22)23)18(13(22)2)14-8-9-15(25-4)16(11-14)26-5/h7-9,11-13,18-19,24H,1,10H2,2-6H3/t13-,18?,19-,21-,22+/m0/s1
Isomeric Smiles: C[C@H]1C([C@H]2C(=O)[C@@]1(C=C([C@]2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC
Cas Id: 108864-50-2
Ob Score: 64.0130
Mol Logp: 3.4798
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 6
Drug Likeness: 0.7750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hancinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hancinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hancinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hancinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hancinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1S,4R,5R,7S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4R,5R,7S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-7-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxy-2,6-dimethyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-8-one

Role

alias

Source

TCMBank

Preferred

Name

1'-Allyl-7-(3,4-dimethoxyphenyl)-4'-hydroxy-5'-methoxy-8-methyl-2'-oxobicyclo(3.2.1)oct-5'-ene

Role

alias

Source

HERB_v2

Preferred

Name

1'-allyl-7-(3,4-dimethoxyphenyl)-4'-hydroxy-5'-methoxy-8-methyl-2'-oxobicyclo (3.2.1) oct-5'-ene

Role

alias

Source

itcmdb_public

Preferred

Name

108864-50-2

Role

alias

Source

HERB_v2

Preferred

Name

108864-50-2

Role

alias

Source

itcmdb_public

Preferred

Name

6-(3,4-Dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

6-(3,4-Dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-one

Role

alias

Source

HERB_v2

Preferred

Name

AC1NSW6L

Role

alias

Source

TCMBank

Preferred

Name

Bicyclo(3.2.1)oct-2-en-8-one, 6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(2-propenyl)-, (4-endo,6-exo,7-endo)-(+)-

Role

alias

Source

HERB_v2

Preferred

Name

Bicyclo(3.2.1)oct-2-en-8-one, 6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(2-propenyl)-, (4-endo,6-exo,7-endo)-(+)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80910890

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80910890

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,4R,5R,7S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one(2R)-7-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxy-2,6-dimethyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-8-one1'-Allyl-7-(3,4-dimethoxyphenyl)-4'-hydroxy-5'-methoxy-8-methyl-2'-oxobicyclo(3.2.1)oct-5'-ene1'-allyl-7-(3,4-dimethoxyphenyl)-4'-hydroxy-5'-methoxy-8-methyl-2'-oxobicyclo (3.2.1) oct-5'-ene108864-50-26-(3,4-Dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-oneAC1NSW6LBicyclo(3.2.1)oct-2-en-8-one, 6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(2-propenyl)-, (4-endo,6-exo,7-endo)-(+)-DTXSID80910890

Cross References

Trusted external identifiers retained for this final record.

Cas

108864-50-2

Herb

HBIN028766

Tcmid

9207

Tcmsp

MOL005429

Sym Map

SMIT00606

Pub Chem

176097

Tcmbank

TCMBANKIN005923

Etcm Ingredient

Hancinol

Itcmdb Generated

ITX-INGREDIENT-99D0FFE812FC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H28O5/c1-7-10-22-12-17(27-6)21(3,24)19(20(22)23)18(13(22)2)14-8-9-15(25-4)16(11-14)26-5/h7-9,11-13,18-19,24H,1,10H2,2-6H3/t13-,18?,19-,21-,22+/m0/s1

Mol Wt

372.4610000000001

Cas Id

108864-50-2

Smiles

CC1C(C2C(=O)C1(C=C(C2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC

Mol Log P

3.479800000000002

Version

v1,v2

In Ch Ikey

JBYGAWPYVWTNRG-KTHGADAFSA-N

Ob Score

64.01364.01326864.0132681

Suppress

Num Hdonors

Drug Likeness

0.775

Num Hacceptors

Isomeric Smiles

C[C@H]1C([C@H]2C(=O)[C@@]1(C=C([C@]2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC

Molecule Weight

372.5

Canonical Smiles

CC1C(C2C(=O)C1(C=C(C2(C)O)OC)CC=C)C3=CC(=C(C=C3)OC)OC

Herb Alias Names

108864-50-21'-Allyl-7-(3,4-dimethoxyphenyl)-4'-hydroxy-5'-methoxy-8-methyl-2'-oxobicyclo(3.2.1)oct-5'-eneBicyclo(3.2.1)oct-2-en-8-one, 6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(2-propenyl)-, (4-endo,6-exo,7-endo)-(+)-DTXSID80910890(1S,4R,5R,7S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one1'-allyl-7-(3,4-dimethoxyphenyl)-4'-hydroxy-5'-methoxy-8-methyl-2'-oxobicyclo (3.2.1) oct-5'-ene6-(3,4-Dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-(prop-2-en-1-yl)bicyclo[3.2.1]oct-2-en-8-one

Molecular Weight

372.190

Molecular Weight

372.45

Molecule Formula

C22H28O5

Molecular Formula

C22H28O5

Molecular Formula

C22H28O5

Molecular Formula

C22H28O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.131

Quantitative Estimate Of Drug Likeness（Qed）

0.775