IngredientID 622

Dihydroniloticin

C30H50O3

Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 622
Core Entity Id: 3885
Source Entity Count: 1
Preferred Name: Dihydroniloticin
Name En
Pubchem Id: 129316511
Smiles Canonical: CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C
Molecular Formula: C30H50O3
Molecular Weight: 458.7270
Inchikey: UMTABACRBSGXGK-IRBAAMHISA-N
Inchi: InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,28+,29-,30+/m0/s1
Isomeric Smiles: C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
Cas Id: 115334-05-9
Ob Score: 36.4259
Mol Logp: 6.5170
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 4
Drug Likeness: 0.3720
Polar Surface Area: 53.0000
Molecular Volume
Alogp

Names

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

Name

Dihydroniloticin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

24,25-epoxy-7-tirucallene-3,23-diol; (3beta,23r,24s)-form

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

24,25-epoxy-7-tirucallene-3,23-diol; (3beta,23r,24s)-form

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dihydroniloticin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dihydroniloticin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dihydroniloticin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

dihydroniloticin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

dihydroniloticin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,5R,9R,10R,13S,14S,17S)-17-((2S,4R)-4-((2S)-3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

115334-05-9

Role

alias

Source

itcmdb_public

Preferred

Name

115334-05-9

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032961587

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032961587

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:231450

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:231450

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2386303

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2386303

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0024151

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0024151

Role

alias

Source

HERB_v2

Preferred

Name

FS-10175

Role

alias

Source

itcmdb_public

Preferred

Name

FS-10175

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3749

Role

alias

Source

HERB_v2

Preferred

Name

HY-N3749

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

24,25-epoxy-7-tirucallene-3,23-diol; (3beta,23r,24s)-form(3S,5R,9R,10R,13S,14S,17S)-17-((2S,4R)-4-((2S)-3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol115334-05-9AKOS032961587CHEBI:231450CHEMBL2386303CS-0024151FS-10175HY-N3749

Cross References

Trusted external identifiers retained for this final record.

Cas

115334-05-9

Herb

HBIN004196HBIN023936

Npass

NPC125399

Tcmid

5680

Tcmsp

MOL002656MOL006392

Sym Map

SMIT04859

Tcm Id

8751

Pub Chem

12931651114615652437482073351981

Tcmbank

TCMBANKIN042196

Etcm Ingredient

dihydroniloticin

Itcmdb Generated

ITX-INGREDIENT-EF95A8DF5629

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,28+,29-,30+/m0/s1

Mol Wt

458.7270000000003

Cas Id

115334-05-9

Smiles

CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C

Mol Log P

6.517000000000009

Version

v1,v2

In Ch Ikey

UMTABACRBSGXGK-ZAVAKTSASA-N

Ob Score

36.4258755936.42587636.426

Suppress

Mol2 Path

/TCM_database/2007_3d_all/05681.mol2

Reference

4556

Num Hdonors

Drug Likeness

0.372

Num Hacceptors

Isomeric Smiles

C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C

Molecule Weight

458.8

Canonical Smiles

CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C

Molecular Weight

458.380

Molecular Weight

458.72

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.755

Quantitative Estimate Of Drug Likeness（Qed）

0.372