IngredientID 35625

Trichodesmine

C18H27NO6

Relationship Network

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Herb: 3Ingredient: 1Target: 4Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35625
Core Entity Id: 42786
Source Entity Count: 1
Preferred Name: Trichodesmine
Name En
Pubchem Id: 101922689
Smiles Canonical: CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
Molecular Formula: C18H27NO6
Molecular Weight: 353.4150
Inchikey: SOODLZHDDSGRKL-FOOXYVKASA-N
Inchi: InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1
Isomeric Smiles: CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
Cas Id
Ob Score
Mol Logp: 0.2435
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.5150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Trichodesmine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Trichodesmine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trichodesmine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Trichodesmine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

野百合

Role

TCM_name

Source

TCMBank

Preferred

Name

YE BAI HE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Purpleflower Crotalaria

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(13alpha,14alpha)-14,19-Dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione

Role

alias

Source

HERB_v2

Preferred

Name

(13alpha,14alpha)-14,19-Dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-4,5-dimethyl-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-4,5-dimethyl-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R,5R,8a1R,13aR)-4,5-dihydroxy-3-isopropyl-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R,5R,8a1R,13aR)-4,5-dihydroxy-3-isopropyl-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione

Role

alias

Source

HERB_v2

Preferred

Name

2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-decahydro-4,5-dihydroxy-4,5-dimethyl-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-decahydro-4,5-dihydroxy-4,5-dimethyl-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

548-90-3

Role

alias

Source

itcmdb_public

Preferred

Name

548-90-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1573073

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1573073

Role

alias

Source

HERB_v2

Preferred

Name

MLS001164088

Role

alias

Source

itcmdb_public

Preferred

Name

MLS001164088

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

野百合YE BAI HEPurpleflower Crotalaria(13alpha,14alpha)-14,19-Dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione(1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-4,5-dimethyl-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione(3R,4R,5R,8a1R,13aR)-4,5-dihydroxy-3-isopropyl-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-decahydro-4,5-dihydroxy-4,5-dimethyl-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-548-90-3CHEMBL1573073MLS001164088

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN046928

Tcmid

21544

Pub Chem

101922689119040

Tcmbank

TCMBANKIN037038

Etcm Ingredient

Trichodesmine

Itcmdb Generated

ITX-INGREDIENT-F26518D815C8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1

Mol Wt

353.4150000000001

Mol Log P

0.2435000000000003

In Ch Ikey

SOODLZHDDSGRKL-FOOXYVKASA-N

Tcm Name

野百合

Tcm Name2

YE BAI HE

Mol2 Path

/TCM_database/2007_3d_all/21560.mol2

Reference

6, 660, 1521

Num Hdonors

Tcm Name En

Purpleflower Crotalaria

Drug Likeness

0.515

Num Hacceptors

Isomeric Smiles

CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

Canonical Smiles

CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O

Herb Alias Names

548-90-3(1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione(13alpha,14alpha)-14,19-Dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione(1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-ene-3,7-dione(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-4,5-dimethyl-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-decahydro-4,5-dihydroxy-4,5-dimethyl-3-(1-methylethyl)-, (3R,4R,5R,13aR,13bR)-(3R,4R,5R,8a1R,13aR)-4,5-dihydroxy-3-isopropyl-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dioneMLS001164088CHEMBL1573073

Molecular Weight

353.180

Molecular Weight

353.4 g/mol

Molecular Formula

C18H27NO6

Molecular Formula

C18H27NO6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.277

Quantitative Estimate Of Drug Likeness（Qed）

0.515