IngredientID 22315

Isatidine

C18H25NO7

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Herb: 6Ingredient: 1Target: 9Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22315
Core Entity Id: 27987
Source Entity Count: 1
Preferred Name: Isatidine
Name En
Pubchem Id: 133565265
Smiles Canonical: CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
Molecular Formula: C18H25NO7
Molecular Weight: 367.3980
Inchikey: IDIMIWQPUHURPV-WTWIWYCDSA-N
Inchi: InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1
Isomeric Smiles: C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
Cas Id: 480-54-6
Ob Score: 7.1830
Mol Logp: 0.1778
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isatidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isatidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isatidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isatidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isatidine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(5R,6S,9a1R,14aR,Z)-3-Ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methyl-2,7-dioxo-3,4,5,6,7,9,9a1,11,12,13,14,14a-dodecahydro-2H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide

Role

alias

Source

HERB_v2

Preferred

Name

(5R,6S,9a1R,14aR,Z)-3-Ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methyl-2,7-dioxo-3,4,5,6,7,9,9a1,11,12,13,14,14a-dodecahydro-2H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide

Role

alias

Source

itcmdb_public

Preferred

Name

15503-86-3

Role

alias

Source

HERB_v2

Preferred

Name

15503-86-3

Role

alias

Source

itcmdb_public

Preferred

Name

1ST14175

Role

alias

Source

itcmdb_public

Preferred

Name

1ST14175

Role

alias

Source

HERB_v2

Preferred

Name

C18H25NO7

Role

alias

Source

HERB_v2

Preferred

Name

C18H25NO7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5977

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5977

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID4020747

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID4020747

Role

alias

Source

HERB_v2

Preferred

Name

Isatidine (6CI,7CI)

Role

alias

Source

HERB_v2

Preferred

Name

Isatidine (6CI,7CI)

Role

alias

Source

itcmdb_public

Preferred

Name

Retrorsine N-oxide

Role

alias

Source

HERB_v2

Preferred

Name

Retrorsine N-oxide

Role

alias

Source

itcmdb_public

Preferred

Name

Retrorsine oxide

Role

alias

Source

HERB_v2

Preferred

Name

Retrorsine oxide

Role

alias

Source

itcmdb_public

Preferred

Name

Retrorsine, N-oxide (8CI)

Role

alias

Source

HERB_v2

Preferred

Name

Retrorsine, N-oxide (8CI)

Role

alias

Source

itcmdb_public

Preferred

Name

Senecionan-11,16-dione, 12,18-dihydroxy-, 4-oxide

Role

alias

Source

HERB_v2

Preferred

Name

Senecionan-11,16-dione, 12,18-dihydroxy-, 4-oxide

Role

alias

Source

itcmdb_public

Preferred

Name

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl-, 12-oxide, (3Z,5R,6S,14aR,14bR)-

Role

alias

Source

HERB_v2

Preferred

Name

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl-, 12-oxide, (3Z,5R,6S,14aR,14bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

isatidine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(5R,6S,9a1R,14aR,Z)-3-Ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methyl-2,7-dioxo-3,4,5,6,7,9,9a1,11,12,13,14,14a-dodecahydro-2H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide15503-86-31ST14175C18H25NO7CHEBI:5977DTXSID4020747Isatidine (6CI,7CI)Retrorsine N-oxideRetrorsine oxideRetrorsine, N-oxide (8CI)Senecionan-11,16-dione, 12,18-dihydroxy-, 4-oxide[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl-, 12-oxide, (3Z,5R,6S,14aR,14bR)-

Cross References

Trusted external identifiers retained for this final record.

Cas

480-54-6

Herb

HBIN030360

Tcmid

11186

Tcmsp

MOL002310

Sym Map

SMIT04575SMIT15967

Tcm Id

24648247773548

Pub Chem

133565265146157389155597824103928528173476972338

Tcmbank

TCMBANKIN027083

Etcm Ingredient

Isatidine

Itcmdb Generated

ITX-INGREDIENT-C520532BCABD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1

Mol Wt

367.3980000000001

Cas Id

480-54-6

Smiles

CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C

Mol Log P

0.1777999999999998

Version

v1,v2

In Ch Ikey

IDIMIWQPUHURPV-WTWIWYCDSA-N

Ob Score

7.1837.1832999267.1833

Suppress

Num Hdonors

Drug Likeness

0.223

Num Hacceptors

Isomeric Smiles

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C

Molecule Weight

367.44

Canonical Smiles

CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C

Herb Alias Names

Retrorsine N-oxide15503-86-3[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl-, 12-oxide, (3Z,5R,6S,14aR,14bR)-(5R,6S,9a1R,14aR,Z)-3-Ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methyl-2,7-dioxo-3,4,5,6,7,9,9a1,11,12,13,14,14a-dodecahydro-2H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxideDTXSID4020747[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl-, 12-oxide, (3Z,5R,6S,14aR,14bR)-Isatidine (6CI,7CI)Retrorsine, N-oxide (8CI)Senecionan-11,16-dione, 12,18-dihydroxy-, 4-oxideRetrorsine oxideCHEBI:5977C18H25NO71ST14175

Molecular Weight

367.160

Molecular Weight

351.39

Molecule Formula

C18H25NO7

Molecular Formula

C18H25NO7

Molecular Formula

C18H25NO6

Molecular Formula

C18H25NO7

Num Rotatable Bonds

Link Ingredient Id

4575.0

Fda Maximum Daily Dose (Fdamdd)

0.915

Quantitative Estimate Of Drug Likeness（Qed）

0.223