ITCMDBv1
IngredientID 28129

Obacunone

C26H30O7

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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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Experiment: 3Herb: 8Ingredient: 1Reference: 3Target: 9Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28129
Core Entity Id
34452
Source Entity Count
1
Preferred Name
Obacunone
Name En
Pubchem Id
119041
Smiles Canonical
C1(=O)C([H])=C([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]34[C@]([H])(O3)C(=O)O[C@@]2([H])c5c([H])c([H])oc5[H])[C@@]4(C([H])([H])[H])C(=O)C6([H])[H])[C@@]6([H] )C(C([H])([H])[H])(C([H])([H])[H])O1
Molecular Formula
C26H30O7
Molecular Weight
454.5190
Inchikey
MAYJEFRPIKEYBL-OASIGRBWSA-N
Inchi
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
Cas Id
751-03-1
Ob Score
81.5790
Mol Logp
3.9246
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.4690
Polar Surface Area
95.0000
Molecular Volume
309.0000
Alogp
3.0000

Names

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

Name
Obacunone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Obacunone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obacunone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Obacunone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
obacunone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白鲜皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dictamnus dasycarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,7S,8S,12R)-7-(FURAN-3-YL)-1,8,12,17,17-PENTAMETHYL-3,6,16-TRIOXAPENTACYCLO[9.9.0.0(2),?.0(2),?.0(1)(2),(1)?]ICOS-13-ENE-5,15,20-TRIONE
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
751-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
751-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
751-03-1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-37934
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-37934
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-37934
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08775
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8657
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7713
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7713
Role
alias
Source
HERB_v2
Preferred
No
Name
Casimirolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Casimirolide
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-5079813608
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000818
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-970
Role
alias
Source
TCMBank
Preferred
No
Name
NP-002341
Role
alias
Source
TCMBank
Preferred
No
Name
OBACUNON
Role
alias
Source
itcmdb_public
Preferred
No
Name
OBACUNON
Role
alias
Source
HERB_v2
Preferred
No
Name
Obacunoic acid, eta-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obacunoic acid, eta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Obacunoic acid, eta-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Obacunone
Role
alias
Source
TCMBank
Preferred
No
Name
Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白鲜皮Dictamnus dasycarpus(1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione(1R,2R,4S,7S,8S,12R)-7-(FURAN-3-YL)-1,8,12,17,17-PENTAMETHYL-3,6,16-TRIOXAPENTACYCLO[9.9.0.0(2),?.0(2),?.0(1)(2),(1)?]ICOS-13-ENE-5,15,20-TRIONE(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione751-03-1AI3-37934C08775CCRIS 8657CHEBI:7713CasimirolideMCULE-5079813608MEGxp0_000818MolPort-001-740-970NP-002341OBACUNONObacunoic acid, eta-lactoneOxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)-2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
751-03-1
Hit
C0257
Herb
HBIN037642
Npass
NPC263265
Tcmid
15875
Tcmsp
MOL006411MOL013352
Sym Map
SMIT00638
Tcm Id
172761856818569185701915519156211002110121782345023451234522345323454248462484724848
Pub Chem
119041
Tcmbank
TCMBANKIN040621
Etcm Ingredient
Obacunone
Itcmdb Generated
ITX-INGREDIENT-D08400362919

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
Alog P
3
In Ch I
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Mol Wt
454.5190000000002
Cas Id
751-03-1
Smiles
C1(=O)C([H])=C([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]34[C@]([H])(O3)C(=O)O[C@@]2([H])c5c([H])c([H])oc5[H])[C@@]4(C([H])([H])[H])C(=O)C6([H])[H])[C@@]6([H] )C(C([H])([H])[H])(C([H])([H])[H])O1
37 Flag
37
C Count
26
Mol Log P
3.924600000000003
N Count
0
O Count
7
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MAYJEFRPIKEYBL-OASIGRBWSA-N
Ob Score
81.57981.5793047981.579305
Suppress
0
Tcm Name
白鲜皮
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/obacunone.mol2
Num Hdonors
0
Tcm Name En
Dictamnus dasycarpus
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
0
Drug Likeness
0.469
Num Hacceptors
7
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
Molecule Weight
470.56
Num H Acceptors
6
Canonical Smiles
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
Herb Alias Names
751-03-1CasimirolideOBACUNONObacunoic acid, eta-lactoneAI3-37934CCRIS 8657CHEBI:7713(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione
Molecular Weight
454.200
Molecular Volume
309
Molecular Weight
455
Molecule Formula
C26H30O7
Molecular Formula
C26H30O7
Molecular Formula
C26H30O7
Molecular Formula
C26H30O7
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
95
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.469