ITCMDBv1
IngredientID 629

Niloticin

C30H48O3

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Herb: 9Ingredient: 1Target: 2Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
629
Core Entity Id
3892
Source Entity Count
1
Preferred Name
Niloticin
Name En
Pubchem Id
134159034
Smiles Canonical
CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
Molecular Formula
C30H48O3
Molecular Weight
456.7110
Inchikey
GKQMMZUXYRXFOH-QBLSGNHRSA-N
Inchi
InChI=1S/C30H48O3/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/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,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(CCC(=O)C5(C)C)C)C)C
Cas Id
115404-57-4
Ob Score
41.4140
Mol Logp
6.7252
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.3770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Niloticin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24,25-epoxy-7-tirucallene-3,23-diol; (3beta,23r,24s)-form,3-ketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24,25-epoxy-7-tirucallene-3,23-diol; (3beta,23r,24s)-form,3-ketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Niloticin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Niloticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Niloticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Niloticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niloticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白叶米仔兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YE MI ZI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteleaf Aglaia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(23R,24S)-24,25-Epoxy-23-hydroxy-5alpha-tirucall-7-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(23R,24S)-24,25-Epoxy-23-hydroxy-5alpha-tirucall-7-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(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-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(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-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
115404-57-4
Role
alias
Source
HERB_v2
Preferred
No
Name
115404-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040744637
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040744637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL460656
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL460656
Role
alias
Source
TCMBank
Preferred
No
Name
CID 14021529
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 14021529
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66099
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66099
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10176
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10176
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3188
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3188
Role
alias
Source
HERB_v2
Preferred
No
Name
Lanost-7-en-3-one, 24,25-epoxy-23-hydroxy-, (13alpha,14beta,17alpha,20S,23R,24S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lanost-7-en-3-one, 24,25-epoxy-23-hydroxy-, (13alpha,14beta,17alpha,20S,23R,24S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
niloticin
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

24,25-epoxy-7-tirucallene-3,23-diol; (3beta,23r,24s)-form,3-ketone白叶米仔兰BAI YE MI ZI LANWhiteleaf Aglaia*(23R,24S)-24,25-Epoxy-23-hydroxy-5alpha-tirucall-7-en-3-one(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-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one115404-57-4AKOS040744637CHEMBL460656CID 14021529DA-66099FS-10176HY-N3188Lanost-7-en-3-one, 24,25-epoxy-23-hydroxy-, (13alpha,14beta,17alpha,20S,23R,24S)-

Cross References

Trusted external identifiers retained for this final record.

Cas
115404-57-4
Herb
HBIN004197HBIN036984
Tcmid
15589
Tcmsp
MOL002660
Sym Map
SMIT00511
Tcm Id
8750
Pub Chem
134159034137706645140215291461565251893003691820445599466708547
Tcmbank
TCMBANKIN038726
Etcm Ingredient
Niloticin
Itcmdb Generated
ITX-INGREDIENT-5FABBB113FF5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O3/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/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
Mol Wt
456.7110000000003
Cas Id
115404-57-4
Mol Log P
6.725200000000008
Version
v1,v2
In Ch Ikey
GKQMMZUXYRXFOH-QBLSGNHRSA-N
Ob Score
41.41441.4142689941.414269
Suppress
0
Tcm Name
白叶米仔兰
Tcm Name2
BAI YE MI ZI LAN
Mol2 Path
/TCM_database/2007_3d_all/15598.mol2
Reference
2663, 2664, 2665, 2666, 2667, 2668
Num Hdonors
1
Tcm Name En
Whiteleaf Aglaia*
Drug Likeness
0.377
Num Hacceptors
3
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(CCC(=O)C5(C)C)C)C)C
Molecule Weight
456.78
Canonical Smiles
CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
Molecular Weight
456.360
Molecular Weight
456.7
Molecule Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.688
Quantitative Estimate Of Drug Likeness（Qed）
0.377