ITCMDBv1
IngredientID 9891

Ailanthone

C20H24O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Reference: 6Target: 5Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9891
Core Entity Id
14162
Source Entity Count
1
Preferred Name
Ailanthone
Name En
Pubchem Id
138113832
Smiles Canonical
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O
Molecular Formula
C20H24O7
Molecular Weight
376.4050
Inchikey
WBBVXGHSWZIJST-RLQYZCPESA-N
Inchi
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
Isomeric Smiles
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O
Cas Id
Ob Score
Mol Logp
0.0863
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
0
Drug Likeness
0.4050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ailanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ailanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ailanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ailanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Dehydrochaparrinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Dehydrochaparrinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
981-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
981-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ailantone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ailantone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2522
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione13-Dehydrochaparrinone2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-981-15-7AilantoneCHEBI:2522Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-

Cross References

Trusted external identifiers retained for this final record.

Hit
C0545
Herb
HBIN014942
Npass
NPC51978
Tcmid
777
Pub Chem
13811383272965
Tcmbank
TCMBANKIN000020
Etcm Ingredient
Ailanthone
Itcmdb Generated
ITX-INGREDIENT-851E535BC0C7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
Mol Wt
376.4050000000001
Smiles
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O
Mol Log P
0.08629999999999999
In Ch Ikey
WBBVXGHSWZIJST-RLQYZCPESA-N
Num Hdonors
3
Drug Likeness
0.405
Num Hacceptors
7
Isomeric Smiles
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O
Canonical Smiles
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O
Herb Alias Names
981-15-7AilantoneCHEBI:2522(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dionePicrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha)-13-Dehydrochaparrinone(1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione
Molecular Weight
376.150
Molecular Weight
376.4 g/mol
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.851
Quantitative Estimate Of Drug Likeness（Qed）
0.357