ITCMDBv1
IngredientID 39858

(1r,2r,5z,7r,8s,9r,10r,12r,14r,17s)-2,14-di-acetoxy-8,17-epoxy-9,12-dihydroxybriara-5,11(20)-dien-19-one

C24H32O9

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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: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39858
Core Entity Id
77108
Source Entity Count
1
Preferred Name
(1r,2r,5z,7r,8s,9r,10r,12r,14r,17s)-2,14-di-acetoxy-8,17-epoxy-9,12-dihydroxybriara-5,11(20)-dien-19-one
Name En
Pubchem Id
23426158
Smiles Canonical
CC1=CC2C3(C(C4C(=C)C(CC(C4(C(CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C
Molecular Formula
C24H32O9
Molecular Weight
464.5110
Inchikey
AGAVNLOKEGABRG-OOWJOXNWSA-N
Inchi
InChI=1S/C24H32O9/c1-11-7-8-16(30-13(3)25)22(5)17(31-14(4)26)10-15(27)12(2)19(22)20(28)24-18(9-11)32-21(29)23(24,6)33-24/h9,15-20,27-28H,2,7-8,10H2,1,3-6H3/b11-9-/t15-,16-,17-,18-,19+,20-,22-,23?,24-/m1/s1
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@]3([C@@H]([C@@H]4C(=C)[C@@H](C[C@H]([C@]4([C@@H](CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C
Cas Id
Ob Score
Mol Logp
1.3472
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.2690
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1r,2r,5z,7r,8s,9r,10r,12r,14r,17s)-2,14-di-acetoxy-8,17-epoxy-9,12-dihydroxybriara-5,11(20)-dien-19-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2r,5z,7r,8s,9r,10r,12r,14r,17s)-2,14-di-acetoxy-8,17-epoxy-9,12-dihydroxybriara-5,11(20)-dien-19-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r,5z,7r,8s,9r,10r,12r,14r,17s)-2,14-di-acetoxy-8,17-epoxy-9,12-dihydroxybriara-5,11(20)-dien-19-one
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003061
Tcmid
5295
Pub Chem
23426158
Tcmbank
TCMBANKIN022844

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H32O9/c1-11-7-8-16(30-13(3)25)22(5)17(31-14(4)26)10-15(27)12(2)19(22)20(28)24-18(9-11)32-21(29)23(24,6)33-24/h9,15-20,27-28H,2,7-8,10H2,1,3-6H3/b11-9-/t15-,16-,17-,18-,19+,20-,22-,23?,24-/m1/s1
Mol Wt
464.5110000000003
Smiles
CC1=CC2C3(C(C4C(=C)C(CC(C4(C(CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C
Mol Log P
1.3472
In Ch Ikey
AGAVNLOKEGABRG-OOWJOXNWSA-N
Num Hdonors
2
Drug Likeness
0.269
Num Hacceptors
9
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@]3([C@@H]([C@@H]4C(=C)[C@@H](C[C@H]([C@]4([C@@H](CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C
Canonical Smiles
CC1=CC2C3(C(C4C(=C)C(CC(C4(C(CC1)OC(=O)C)C)OC(=O)C)O)O)C(O3)(C(=O)O2)C
Molecular Formula
C24H32O9
Molecular Formula
C24H32O9
Num Rotatable Bonds
2