ITCMDBv1
IngredientID 3882

(3ar,4s,6r,6ar,9ar,9br)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3ah-azuleno[5,4-d]furan-2-one

C15H20O4

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 3Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3882
Core Entity Id
7501
Source Entity Count
1
Preferred Name
(3ar,4s,6r,6ar,9ar,9br)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3ah-azuleno[5,4-d]furan-2-one
Name En
Pubchem Id
9992975
Smiles Canonical
CC1=CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3
Molecular Formula
C15H20O4
Molecular Weight
264.3210
Inchikey
NKXCPQWCIOWQOE-NQHOMTGGSA-N
Inchi
InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
Isomeric Smiles
CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)O)C(=C)C(=O)O3
Cas Id
21982-83-2
Ob Score
40.0756
Mol Logp
1.1822
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.3920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3Ar,4S,6R,6Ar,9Ar,9Br)-4,6-Dihydroxy-6,9-Dimethyl-3-Methylene-4,5,6A,7,9A,9B-Hexahydro-3Ah-Azuleno[5,4-D]Furan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3ar,4s,6r,6ar,9ar,9br)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3ah-azuleno[5,4-d]furan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3ar,4s,6r,6ar,9ar,9br)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3ah-azuleno[5,4-d]furan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL191331
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL191331
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumambrin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumambrin B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-oneCHEMBL191331Cumambrin B

Cross References

Trusted external identifiers retained for this final record.

Cas
21982-83-2
Herb
HBIN007985
Npass
NPC131209
Tcmsp
MOL008925
Sym Map
SMIT10131
Pub Chem
9992975
Tcmbank
TCMBANKIN024081
Etcm Ingredient
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[5,4-d]furan-2-one
Itcmdb Generated
ITX-INGREDIENT-5969A630F08F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
Mol Wt
264.321
Cas Id
21982-83-2
Mol Log P
1.1822
Version
v1,v2
In Ch Ikey
NKXCPQWCIOWQOE-NQHOMTGGSA-N
Ob Score
40.0755969440.07559740.076
Suppress
0
Num Hdonors
2
Drug Likeness
0.392
Num Hacceptors
4
Isomeric Smiles
CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)O)C(=C)C(=O)O3
Molecule Weight
264.35
Canonical Smiles
CC1=CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3
Herb Alias Names
Cumambrin B(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-oneCHEMBL191331
Molecular Weight
264.140
Molecular Weight
264.32
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.427
Quantitative Estimate Of Drug Likeness（Qed）
0.392