ITCMDBv1
IngredientID 16623

Demethoxy-cochinchinone d

C23H24O6

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Herb: 1Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16623
Core Entity Id
21645
Source Entity Count
1
Preferred Name
Demethoxy-cochinchinone d
Name En
Pubchem Id
53355017
Smiles Canonical
CC(=CCC12C(=O)C3CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
Molecular Formula
C23H24O6
Molecular Weight
396.4390
Inchikey
XCRBRZWMQVMPIY-OJVGWFQVSA-N
Inchi
InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1
Isomeric Smiles
CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
Cas Id
Ob Score
Mol Logp
3.4608
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.7440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Demethoxy-cochinchinone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethoxy-cochinchinone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethoxy-cochinchinone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
demethoxy-cochinchinone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo(11.4.1.02,11.02,15.04,9)octadeca-4,6,8,11-tetraene-10,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aR,5R,12aR)-3,3a,4,5-tetrahydro-8,10-dihydroxy-3,3-dimethyl-1-(3-methyl-2-buten-1-yl)-1, 5-methano-1H,7H-furo[3,4-d]xanthene-7,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aR,5R,12aR)-3,3a,4,5-tetrahydro-8,10-dihydroxy-3,3-dimethyl-1-(3-methyl-2-buten-1-yl)-1, 5-methano-1H,7H-furo[3,4-d]xanthene-7,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro(3,4-d)xanthene-7,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50346333
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50346333
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67545
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67545
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1782238
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1782238
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cochinchinoxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cochinchinoxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136014
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136014
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo(11.4.1.02,11.02,15.04,9)octadeca-4,6,8,11-tetraene-10,14-dione(1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione(1S,3aR,5R,12aR)-3,3a,4,5-tetrahydro-8,10-dihydroxy-3,3-dimethyl-1-(3-methyl-2-buten-1-yl)-1, 5-methano-1H,7H-furo[3,4-d]xanthene-7,13-dione(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro(3,4-d)xanthene-7,13-dione(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dioneBDBM50346333CHEBI:67545CHEMBL1782238CochinchinoxanthoneQ27136014

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023226
Npass
NPC43490
Tcmid
5043
Pub Chem
53355017
Tcmbank
TCMBANKIN047549
Etcm Ingredient
Demethoxy-cochinchinone D
Itcmdb Generated
ITX-INGREDIENT-7C5C3CF82AC8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1
Mol Wt
396.4390000000001
Smiles
CC(=CCC12C(=O)C3CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
Mol Log P
3.460800000000003
In Ch Ikey
XCRBRZWMQVMPIY-OJVGWFQVSA-N
Mol2 Path
/TCM_database/2007_3d_all/05044.mol2
Reference
4423
Num Hdonors
2
Drug Likeness
0.744
Num Hacceptors
6
Isomeric Smiles
CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
Canonical Smiles
CC(=CCC12C(=O)C3CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C
Herb Alias Names
CochinchinoxanthoneCHEBI:67545CHEMBL1782238(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione(1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo(11.4.1.02,11.02,15.04,9)octadeca-4,6,8,11-tetraene-10,14-dione(1R,2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro(3,4-d)xanthene-7,13-dioneBDBM50346333Q27136014(1S,3aR,5R,12aR)-3,3a,4,5-tetrahydro-8,10-dihydroxy-3,3-dimethyl-1-(3-methyl-2-buten-1-yl)-1, 5-methano-1H,7H-furo[3,4-d]xanthene-7,13-dione
Molecular Weight
396.160
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.744