IngredientID 37919

1,2,5,6-tetrahydrotanshinone

C18H16O3

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Herb: 2Ingredient: 1Target: 13Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37919
Core Entity Id: 60314
Source Entity Count: 1
Preferred Name: 1,2,5,6-tetrahydrotanshinone
Name En
Pubchem Id: 124416
Smiles Canonical: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C
Molecular Formula: C18H16O3
Molecular Weight: 280.3230
Inchikey: AZIUYJPOBCMPON-UHFFFAOYSA-N
Inchi: InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3
Isomeric Smiles: CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C
Cas Id: 126979-84-8
Ob Score: 38.7450
Mol Logp: 3.1789
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

1,2,5,6-Tetrahydrotanshinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2,5,6-tetrahydrotanshinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,5,6-tetrahydrotanshinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,5,6-tetrahydrotanshinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,2,5,6-tetrahydrotanshinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,15,16-Tetrahydrotanshiquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,15,16-Tetrahydrotanshiquinone

Role

alias

Source

HERB_v2

Preferred

Name

1,2,8,9-Tetrahydro-1,6-dimethylphenantrho(1,2-b)furan-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,2,8,9-Tetrahydro-1,6-dimethylphenantrho(1,2-b)furan-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-Dimethyl-1,2,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-Dimethyl-1,2,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dimethyl-1H,2H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dimethyl-1H,2H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dimethyl-1H,2H,8H,9H-phenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dimethyl-1H,2H,8H,9H-phenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

126979-84-8

Role

alias

Source

HERB_v2

Preferred

Name

126979-84-8

Role

alias

Source

itcmdb_public

Preferred

Name

DA-59771

Role

alias

Source

HERB_v2

Preferred

Name

DA-59771

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70925751

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70925751

Role

alias

Source

itcmdb_public

Preferred

Name

Trijuganone B

Role

alias

Source

HERB_v2

Preferred

Name

Trijuganone B

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2,15,16-Tetrahydrotanshiquinone1,2,8,9-Tetrahydro-1,6-dimethylphenantrho(1,2-b)furan-10,11-dione1,6-Dimethyl-1,2,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione1,6-dimethyl-1H,2H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione1,6-dimethyl-1H,2H,8H,9H-phenanthro[1,2-b]furan-10,11-dione126979-84-8DA-59771DTXSID70925751Trijuganone B

Cross References

Trusted external identifiers retained for this final record.

Cas

126979-84-8

Herb

HBIN000539HBIN000541HBIN000674HBIN047089

Npass

NPC57970

Tcmid

2106432027

Tcmsp

MOL001601

Sym Map

SMIT03989

Tcm Id

368

Pub Chem

124416

Tcmbank

TCMBANKIN060617

Etcm Ingredient

1,2,5,6-tetrahydrotanshinone

Itcmdb Generated

ITX-INGREDIENT-48F9A4E94457

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3

Mol Wt

280.323

Cas Id

126979-84-8

Smiles

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C

Mol Log P

3.178900000000002

Version

v1,v2

In Ch Ikey

AZIUYJPOBCMPON-UHFFFAOYSA-N

Ob Score

38.74538.7453867238.745387

Suppress

Num Hdonors

Drug Likeness

0.685

Num Hacceptors

Isomeric Smiles

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C

Molecule Weight

280.34

Canonical Smiles

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C

Herb Alias Names

Trijuganone B126979-84-81,2,15,16-Tetrahydrotanshiquinone1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dioneDTXSID709257511,2,8,9-Tetrahydro-1,6-dimethylphenantrho(1,2-b)furan-10,11-dioneDA-597711,6-dimethyl-1H,2H,8H,9H-phenanthro[1,2-b]furan-10,11-dione1,6-Dimethyl-1,2,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione1,6-dimethyl-1H,2H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione

Molecular Weight

280.110

Molecular Weight

280.3 g/mol

Molecular Formula

C18H16O3

Molecular Formula

C18H16O3

Molecular Formula

C18H16O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.584

Quantitative Estimate Of Drug Likeness（Qed）

0.589