ITCMDBv1
IngredientID 35769

Trillenogenin

C26H36O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35769
Core Entity Id
42946
Source Entity Count
1
Preferred Name
Trillenogenin
Name En
Pubchem Id
52931447
Smiles Canonical
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)O)C)CO)C(C1O)O
Molecular Formula
C26H36O8
Molecular Weight
476.5660
Inchikey
BIKUIZPELKRTDU-RUFILWAYSA-N
Inchi
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21?,23+,24?,25-,26-/m0/s1
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)CO)C(C1O)O
Cas Id
Ob Score
Mol Logp
0.4518
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
1
Drug Likeness
0.3440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trillenogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trillenogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trillenogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trillenogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吉林延龄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI LIN YAN LING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Trillium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(23S,24R,25S)-1beta,3beta,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(23S,24R,25S)-1beta,3beta,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-15-oxo-18-nor-spirost-5,13-dien-1beta,3beta,21,23S,24R-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-15-oxo-18-nor-spirost-5,13-dien-1beta,3beta,21,23S,24R-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:193434
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193434
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080047
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080047
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

吉林延龄草JI LIN YAN LING CAOWhiteflower Trillium*(1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one(23S,24R,25S)-1beta,3beta,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-one(25S)-15-oxo-18-nor-spirost-5,13-dien-1beta,3beta,21,23S,24R-pentolCHEBI:193434LMST01080047

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047096
Npass
NPC218367
Tcmid
21856
Pub Chem
52931447
Tcmbank
TCMBANKIN043813
Etcm Ingredient
Trillenogenin
Itcmdb Generated
ITX-INGREDIENT-E8D6AB329644

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21?,23+,24?,25-,26-/m0/s1
Mol Wt
476.5660000000001
Mol Log P
0.4517999999999998
In Ch Ikey
BIKUIZPELKRTDU-RUFILWAYSA-N
Tcm Name
吉林延龄草
Tcm Name2
JI LIN YAN LING CAO
Mol2 Path
/TCM_database/2007_3d_all/21872.mol2
Reference
4403
Num Hdonors
5
Tcm Name En
Whiteflower Trillium*
Drug Likeness
0.344
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)CO)C(C1O)O
Canonical Smiles
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)O)C)CO)C(C1O)O
Herb Alias Names
(25S)-15-oxo-18-nor-spirost-5,13-dien-1beta,3beta,21,23S,24R-pentol(23S,24R,25S)-1beta,3beta,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-oneCHEBI:193434LMST01080047(1R,4R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Molecular Weight
476.240
Molecular Weight
476.6 g/mol
Molecular Formula
C26H36O8
Molecular Formula
C26H36O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.348