IngredientID 21323

Hernandaline

C29H31NO7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21323
Core Entity Id: 26887
Source Entity Count: 1
Preferred Name: Hernandaline
Name En
Pubchem Id: 12310422
Smiles Canonical: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC
Molecular Formula: C29H31NO7
Molecular Weight: 505.5670
Inchikey: HLUNBGMOGGEWFX-FQEVSTJZSA-N
Inchi: InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC
Cas Id
Ob Score
Mol Logp: 5.0865
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.3920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-hernandaline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-hernandaline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hernandaline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

hernandaline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Hernandaline

Role

alias

Source

itcmdb_public

Preferred

Name

10210-99-8

Role

alias

Source

itcmdb_public

Preferred

Name

10210-99-8

Role

alias

Source

HERB_v2

Preferred

Name

2-(((6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)-4,5-dimethoxybenzaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

4,5-Dimethoxy-2-(((6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)benzaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

4,5-Dimethoxy-2-(((6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)benzaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

4,5-Dimethoxy-2-[[(6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-9-yl

Role

alias

Source

HERB_v2

Preferred

Name

4,5-Dimethoxy-2-[[(6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-9-yl

Role

alias

Source

itcmdb_public

Preferred

Name

Benzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

Benzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Hernandaline

Role

alias

Source

HERB_v2

Preferred

Name

UNII-V29A3DB7ES

Role

alias

Source

HERB_v2

Preferred

Name

UNII-V29A3DB7ES

Role

alias

Source

itcmdb_public

Preferred

Name

V29A3DB7ES

Role

alias

Source

HERB_v2

Preferred

Name

V29A3DB7ES

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-hernandaline10210-99-82-(((6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)-4,5-dimethoxybenzaldehyde2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde4,5-Dimethoxy-2-(((6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)benzaldehyde4,5-Dimethoxy-2-[[(6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-9-ylBenzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-UNII-V29A3DB7ESV29A3DB7ES

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN029166HBIN029167

Npass

NPC274898

Tcmid

9439

Tcm Id

20932

Pub Chem

12310422

Tcmbank

TCMBANKIN026041TCMBANKIN047266

Etcm Ingredient

Hernandaline

Itcmdb Generated

ITX-INGREDIENT-B2EE00EEAA91

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1

Mol Wt

505.5670000000003

Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC

Mol Log P

5.086500000000005

In Ch Ikey

HLUNBGMOGGEWFX-FQEVSTJZSA-N

Mol2 Path

/TCM_database/2007_3d_all/09440.mol2

Reference

660

Num Hdonors

Drug Likeness

0.392

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC

Herb Alias Names

10210-99-8(+)-HernandalineV29A3DB7ES2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde4,5-Dimethoxy-2-(((6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)benzaldehyde4,5-Dimethoxy-2-[[(6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-9-ylBenzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-2-(((6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)-4,5-dimethoxybenzaldehydeUNII-V29A3DB7ES

Molecular Weight

505.210

Molecular Weight

0505.6 g/mol

Molecular Formula

C29H31NO7

Molecular Formula

C29H31NO7

Molecular Formula

C29H31NO7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.965

Quantitative Estimate Of Drug Likeness（Qed）

0.392