IngredientID 15364

Croomionidine

C24H42N2

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15364
Core Entity Id: 20244
Source Entity Count: 1
Preferred Name: Croomionidine
Name En
Pubchem Id: 192462
Smiles Canonical: CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)N(C)C
Molecular Formula: C24H42N2
Molecular Weight: 358.6140
Inchikey: ZTDNKQJEIFATQN-QAKNPMBRSA-N
Inchi: InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22,25H,8-15H2,1-6H3/t16-,18+,19-,20+,21-,22-,23-,24+/m0/s1
Isomeric Smiles: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)NC)C)C)N(C)C
Cas Id
Ob Score
Mol Logp: 5.1035
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.7060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Croomionidine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Croomionidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Croomionidine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Croomionidine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

croomionidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

Role

alias

Source

HERB_v2

Preferred

Name

(8S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

Role

alias

Source

TCMBank

Preferred

Name

150036-82-1

Role

alias

Source

itcmdb_public

Preferred

Name

150036-82-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1NSTX4

Role

alias

Source

TCMBank

Preferred

Name

DTXSID20933861

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20933861

Role

alias

Source

itcmdb_public

Preferred

Name

N~3~,N~20~,N~20~-Trimethylpregn-5-ene-3,20-diamine

Role

alias

Source

itcmdb_public

Preferred

Name

N~3~,N~20~,N~20~-Trimethylpregn-5-ene-3,20-diamine

Role

alias

Source

HERB_v2

Preferred

Name

Pregn-5-ene-3,20-diamine, N3,N20,N20-trimethyl-, (3alpha,20S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Pregn-5-ene-3,20-diamine, N3,N20,N20-trimethyl-, (3alpha,20S)-

Role

alias

Source

HERB_v2

Preferred

Name

黄精叶钩吻

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN GANG DA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Croomia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine(8S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine150036-82-1AC1NSTX4DTXSID20933861N~3~,N~20~,N~20~-Trimethylpregn-5-ene-3,20-diaminePregn-5-ene-3,20-diamine, N3,N20,N20-trimethyl-, (3alpha,20S)-黄精叶钩吻JIN GANG DAJapanese Croomia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021735

Tcmid

4264

Sym Map

SMIT14799

Pub Chem

192462

Tcmbank

TCMBANKIN005202TCMBANKIN055523

Etcm Ingredient

Croomionidine

Itcmdb Generated

ITX-INGREDIENT-EB61779094FDITX-INGREDIENT-ACC281B5D14A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22,25H,8-15H2,1-6H3/t16-,18+,19-,20+,21-,22-,23-,24+/m0/s1

Mol Wt

358.6140000000001

Smiles

CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)N(C)C

Mol Log P

5.103500000000005

Version

v1,v2

In Ch Ikey

ZTDNKQJEIFATQN-QAKNPMBRSA-N

Suppress

Tcm Name

黄精叶钩吻

Tcm Name2

JIN GANG DA

Mol2 Path

/TCM_database/2003_3d_all/1715.mol2

Reference

261

Num Hdonors

Tcm Name En

Japanese Croomia

Drug Likeness

0.706

Num Hacceptors

Isomeric Smiles

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)NC)C)C)N(C)C

Canonical Smiles

CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)N(C)C

Herb Alias Names

150036-82-1(3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-aminePregn-5-ene-3,20-diamine, N3,N20,N20-trimethyl-, (3alpha,20S)-(3R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-amineDTXSID20933861N~3~,N~20~,N~20~-Trimethylpregn-5-ene-3,20-diamine

Molecular Weight

358.330

Molecular Weight

358.6 g/mol

Molecule Formula

C24H42N2

Molecular Formula

C24H42N2

Molecular Formula

C24H42N2

Molecular Formula

C24H42N2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.921

Quantitative Estimate Of Drug Likeness（Qed）

0.706