ITCMDBv1
IngredientID 9047

9(11)-dehydromanogenin

C27H40O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9047
Core Entity Id
13222
Source Entity Count
1
Preferred Name
9(11)-dehydromanogenin
Name En
Pubchem Id
51136434
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(C(=O)C=C5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Molecular Formula
C27H40O5
Molecular Weight
444.6120
Inchikey
LXLRCWVAWYFQIU-SIJSCITFSA-N
Inchi
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15-,16-,17?,19?,20+,21+,22-,24-,25-,26+,27+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(C(=O)C=C5C4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
3.8637
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.5930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
9(11)-Dehydromanogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9(11)-dehydromanogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9(11)-dehydromanogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9(11)-dehydromanogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3514-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3514-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735021
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735021
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182586
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182586
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00384758-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00384758-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00384758-01_C27H40O5_(2alpha,3beta,5alpha,8xi,14xi,25S)-2,3-Dihydroxyspirost-9(11)-en-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00384758-01_C27H40O5_(2alpha,3beta,5alpha,8xi,14xi,25S)-2,3-Dihydroxyspirost-9(11)-en-12-one
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one3514-48-5AKOS040735021CHEBI:182586NCGC00384758-01NCGC00384758-01_C27H40O5_(2alpha,3beta,5alpha,8xi,14xi,25S)-2,3-Dihydroxyspirost-9(11)-en-12-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013968
Tcmid
4944
Pub Chem
51136434
Tcmbank
TCMBANKIN044396
Etcm Ingredient
9(11)-Dehydromanogenin
Itcmdb Generated
ITX-INGREDIENT-0C3F61121466

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15-,16-,17?,19?,20+,21+,22-,24-,25-,26+,27+/m0/s1
Mol Wt
444.6120000000003
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)C=C5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Mol Log P
3.863700000000004
In Ch Ikey
LXLRCWVAWYFQIU-SIJSCITFSA-N
Mol2 Path
/TCM_database/2007_3d_all/04945.mol2
Reference
2503
Num Hdonors
2
Drug Likeness
0.593
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(C(=O)C=C5C4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)C=C5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Herb Alias Names
3514-48-5(4S,5'S,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-oneCHEBI:182586AKOS040735021NCGC00384758-01NCGC00384758-01_C27H40O5_(2alpha,3beta,5alpha,8xi,14xi,25S)-2,3-Dihydroxyspirost-9(11)-en-12-one
Molecular Weight
444.290
Molecular Weight
444.6 g/mol
Molecular Formula
C27H40O5
Molecular Formula
C27H40O5
Molecular Formula
C27H40O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.552