IngredientID 5529

4-[(2s,3s)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

C18H16O4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5529
Core Entity Id: 9337
Source Entity Count: 1
Preferred Name: 4-[(2s,3s)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
Name En
Pubchem Id: 101273948
Smiles Canonical: CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C
Molecular Formula: C18H16O4
Molecular Weight: 296.3220
Inchikey: SJZOQGKPKOQBFS-BBATYDOGSA-N
Inchi: InChI=1S/C18H16O4/c1-3-4-12-5-8-16-17(9-12)22-18(11(2)21-16)14-7-6-13(19)10-15(14)20/h5-11,18-20H,1-2H3/t11-,18+/m0/s1
Isomeric Smiles: CC#CC1=CC2=C(C=C1)O[C@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C
Cas Id
Ob Score
Mol Logp: 3.3702
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.7920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

4-[(2S,3S)-3-Methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-[(2S,3S)-3-Methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-[(2s,3s)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-[(2s,3s)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

RI BEN GUI DENG QING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bronzeleaf Rodgersflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(7S,8S)-3

Role

alias

Source

HERB_v2

Preferred

Name

(7S,8S)-3

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(2S,3S)-2-methyl-6-prop-1-ynyl-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(2S,3S)-2-methyl-6-prop-1-ynyl-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

trans-Rodgersinine B

Role

alias

Source

HERB_v2

Preferred

Name

trans-Rodgersinine B

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(2S,3R)-3-Methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-[(2s,3r)-3-methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

RI BEN GUI DENG QINGBronzeleaf Rodgersflower(7S,8S)-34-[(2S,3S)-2-methyl-6-prop-1-ynyl-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,3-dioltrans-Rodgersinine B4-[(2S,3R)-3-Methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009892HBIN009889

Tcmid

1468814687

Pub Chem

101273948101273947

Tcmbank

TCMBANKIN032961TCMBANKIN021296TCMBANKIN058672

Etcm Ingredient

4-[(2S,3S)-3-Methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol4-[(2S,3R)-3-Methyl-7-(1-propynyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3-benzenediol

Itcmdb Generated

ITX-INGREDIENT-5045C0785498ITX-INGREDIENT-E33218720473ITX-INGREDIENT-6FD9CABF44F2ITX-INGREDIENT-BCB367E46154

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C18H16O4/c1-3-4-12-5-8-16-17(9-12)22-18(11(2)21-16)14-7-6-13(19)10-15(14)20/h5-11,18-20H,1-2H3/t11-,18+/m0/s1

Mol Wt

296.322

Smiles

CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C

Mol Log P

3.370200000000002

In Ch Ikey

SJZOQGKPKOQBFS-BBATYDOGSA-N

Tcm Name2

RI BEN GUI DENG QING

Mol2 Path

/TCM_database/2007_3d_all/14696.mol2

Reference

2534

Num Hdonors

Tcm Name En

Bronzeleaf Rodgersflower

Drug Likeness

0.792

Num Hacceptors

Isomeric Smiles

CC#CC1=CC2=C(C=C1)O[C@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C

Canonical Smiles

CC#CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C

Herb Alias Names

trans-Rodgersinine B(7S,8S)-34-[(2S,3S)-2-methyl-6-prop-1-ynyl-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,3-diol

Molecular Weight

296.100

Molecular Formula

C18H16O4

Molecular Formula

C18H16O4

Molecular Formula

C18H16O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.392

Quantitative Estimate Of Drug Likeness（Qed）

0.792