IngredientID 31779

Usaramine

C18H25NO6

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31779
Core Entity Id: 38514
Source Entity Count: 1
Preferred Name: Usaramine
Name En
Pubchem Id: 10191
Smiles Canonical: CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
Molecular Formula: C18H25NO6
Molecular Weight: 351.3990
Inchikey: BCJMNZRQJAVDLD-CQRYIUNCSA-N
Inchi: InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1
Isomeric Smiles: C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
Cas Id
Ob Score
Mol Logp: 0.1652
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.3950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Retrorsine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Retrorsine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Retrorsine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Retrorsine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Usaramine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Usaramine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Usaramine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

retrorsine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

usaramine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Ursamine

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Ursamine

Role

alias

Source

HERB_v2

Preferred

Name

(15E)-Retrorsine

Role

alias

Source

itcmdb_public

Preferred

Name

(15E)-Retrorsine

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Longilobine

Role

alias

Source

TCMBank

Preferred

Name

12,18-Dihydroxysenecionan-11,16-dione

Role

alias

Source

itcmdb_public

Preferred

Name

12,18-Dihydroxysenecionan-11,16-dione

Role

alias

Source

HERB_v2

Preferred

Name

15503-87-4

Role

alias

Source

HERB_v2

Preferred

Name

15503-87-4

Role

alias

Source

itcmdb_public

Preferred

Name

480-54-6

Role

alias

Source

HERB_v2

Preferred

Name

480-54-6

Role

alias

Source

itcmdb_public

Preferred

Name

BCJMNZRQJAVDLD-XRVQXMHSSA-N

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4338

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 4338

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8822

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8822

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9912

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9912

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 3530

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 3530

Role

alias

Source

HERB_v2

Preferred

Name

Mucronatine

Role

alias

Source

HERB_v2

Preferred

Name

Mucronatine

Role

alias

Source

itcmdb_public

Preferred

Name

RETRORSINE

Role

alias

Source

TCMBank

Preferred

Name

Retrorsin

Role

alias

Source

HERB_v2

Preferred

Name

Retrorsin

Role

alias

Source

itcmdb_public

Preferred

Name

Senecionan-11,16-dione, 12,18-dihydroxy-, (15E)-

Role

alias

Source

HERB_v2

Preferred

Name

Senecionan-11,16-dione, 12,18-dihydroxy-, (15E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Usaramin

Role

alias

Source

itcmdb_public

Preferred

Name

Usaramin

Role

alias

Source

HERB_v2

Preferred

Name

XJ86XWL8IY

Role

alias

Source

HERB_v2

Preferred

Name

XJ86XWL8IY

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-, (3E,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-, (3E,5R,6S,14aR,14bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Longilobine

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Longilobine

Role

alias

Source

HERB_v2

Preferred

Name

cis-Retronecic acid ester of retronecine

Role

alias

Source

HERB_v2

Preferred

Name

cis-Retronecic acid ester of retronecine

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Retrorsine

Role

alias

Source

HERB_v2

Preferred

Name

trans-Retrorsine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Retrorsine(+)-Ursamine(15E)-Retrorsine.beta.-Longilobine12,18-Dihydroxysenecionan-11,16-dione15503-87-4480-54-6BCJMNZRQJAVDLD-XRVQXMHSSA-NCCRIS 4338CHEBI:8822CHEBI:9912HSDB 3530MucronatineRetrorsinSenecionan-11,16-dione, 12,18-dihydroxy-, (15E)-UsaraminXJ86XWL8IY[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-, (3E,5R,6S,14aR,14bR)-beta-Longilobinecis-Retronecic acid ester of retronecinetrans-Retrorsine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042141HBIN047631

Tcmid

1865222261

Sym Map

SMIT17439

Tcm Id

15984206382130725025031

Pub Chem

101911187016011187016041231139012696882815490372678915281743528175653524115462906642703673759794

Tcmbank

TCMBANKIN003443TCMBANKIN028295

Etcm Ingredient

RetrorsineUsaramine

Itcmdb Generated

ITX-INGREDIENT-1FBFEB095430ITX-INGREDIENT-FBC731BADFAD

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1

Mol Wt

351.3990000000001

Smiles

CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C

Mol Log P

0.1652000000000001

Version

v1,v2

In Ch Ikey

BCJMNZRQJAVDLD-CQRYIUNCSA-NBCJMNZRQJAVDLD-FXGRWVCYSA-N

Suppress

Num Hdonors

Drug Likeness

0.395

Num Hacceptors

Isomeric Smiles

C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)CC/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C

Canonical Smiles

CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C

Herb Alias Names

beta-Longilobine480-54-612,18-Dihydroxysenecionan-11,16-dioneRetrorsinXJ86XWL8IYCHEBI:8822cis-Retronecic acid ester of retronecineCCRIS 4338HSDB 3530

Molecular Weight

349.190351.170

Molecular Weight

351.4 g/mol

Molecular Formula

C18H25NO6C19H27NO5

Molecular Formula

C18H25NO6

Molecular Formula

C18H25NO6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9180.931

Quantitative Estimate Of Drug Likeness（Qed）

0.3950.439