IngredientID 16576

Delphinine

C33H45NO9

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16576
Core Entity Id: 21593
Source Entity Count: 1
Preferred Name: Delphinine
Name En
Pubchem Id: 118701199
Smiles Canonical: CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC
Molecular Formula: C33H45NO9
Molecular Weight: 599.7210
Inchikey: REVYTWNGZDPRKE-UHFFFAOYSA-N
Inchi: InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3
Isomeric Smiles: CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC
Cas Id
Ob Score
Mol Logp: 2.3164
Num H Donors: 1
Num H Acceptors: 10
Num Rotatable Bonds: 8
Drug Likeness: 0.4470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Delphinine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Delphinine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Delphinine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

delphinine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

561-07-9

Role

alias

Source

HERB_v2

Preferred

Name

561-07-9

Role

alias

Source

itcmdb_public

Preferred

Name

8-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate #

Role

alias

Source

HERB_v2

Preferred

Name

8-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate #

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitane-8,10,11-triol, 1,6,19-trimethoxy-4-(methoxymethyl)-16-methyl-, 8-acetate 10-benzoate, (1.alpha.,6.alpha.,10.alpha.,19.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitane-8,10,11-triol, 1,6,19-trimethoxy-4-(methoxymethyl)-16-methyl-, 8-acetate 10-benzoate, (1.alpha.,6.alpha.,10.alpha.,19.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1995442

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1995442

Role

alias

Source

HERB_v2

Preferred

Name

NSC56463

Role

alias

Source

itcmdb_public

Preferred

Name

NSC56463

Role

alias

Source

HERB_v2

Preferred

Name

[8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[acetoxy-hydroxy-trimethoxy-(methoxymethyl)-methyl-[?]yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[acetoxy-hydroxy-trimethoxy-(methoxymethyl)-methyl-[?]yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

561-07-98-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate #Aconitane-8,10,11-triol, 1,6,19-trimethoxy-4-(methoxymethyl)-16-methyl-, 8-acetate 10-benzoate, (1.alpha.,6.alpha.,10.alpha.,19.beta.)-Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-CHEMBL1995442NSC56463[8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate[acetoxy-hydroxy-trimethoxy-(methoxymethyl)-methyl-[?]yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023157

Npass

NPC8733

Tcmid

5031

Pub Chem

11870119997909

Tcmbank

TCMBANKIN024483

Etcm Ingredient

Delphinine

Itcmdb Generated

ITX-INGREDIENT-F1DABD03A0B3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3

Mol Wt

599.7210000000005

Smiles

CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC

Mol Log P

2.316400000000002

In Ch Ikey

REVYTWNGZDPRKE-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.447

Num Hacceptors

Isomeric Smiles

CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC

Canonical Smiles

CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC

Herb Alias Names

NSC56463561-07-9[8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateAconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-CHEMBL1995442Aconitane-8,10,11-triol, 1,6,19-trimethoxy-4-(methoxymethyl)-16-methyl-, 8-acetate 10-benzoate, (1.alpha.,6.alpha.,10.alpha.,19.beta.)-Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, (1.alpha.,6.alpha.,14.alpha.,16.beta.)-[acetoxy-hydroxy-trimethoxy-(methoxymethyl)-methyl-[?]yl] benzoate8-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate #

Molecular Weight

599.310

Molecular Weight

599.7 g/mol

Molecular Formula

C33H45NO9

Molecular Formula

C33H45NO9

Molecular Formula

C33H45NO9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.957

Quantitative Estimate Of Drug Likeness（Qed）

0.447