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: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16605
- Core Entity Id
- 21626
- Source Entity Count
- 1
- Preferred Name
- Delta-amyrone
- Name En
- Pubchem Id
- 14079470
- Smiles Canonical
- CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C
- Molecular Formula
- C30H48O
- Molecular Weight
- 424.7130
- Inchikey
- KPUDOJPVQQJLGI-XYWPKQKHSA-N
- Inchi
- InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22?,23-,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C
- Cas Id
- Ob Score
- 10.3777
- Mol Logp
- 8.5212
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta-Amyrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-amyrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta-amyrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5xi)-Olean-13(18)-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5xi)-Olean-13(18)-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20248-08-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20248-08-2
Role
alias
Source
HERB_v2
Preferred
No
Name
A879760
Role
alias
Source
HERB_v2
Preferred
No
Name
A879760
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS016006209
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS016006209
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 14079470
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 14079470
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90555554
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90555554
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5xi)-Olean-13(18)-en-3-one(6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one20248-08-2A879760AKOS016006209CID 14079470DTXSID90555554
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023193
Npass
NPC63846
Tcmid
35817
Tcmsp
MOL002060
Sym Map
SMIT04372
Pub Chem
14079470
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22?,23-,27-,28+,29-,30-/m1/s1
Mol Wt
424.7130000000002
Mol Log P
8.521200000000004
Version
v1,v2
In Ch Ikey
KPUDOJPVQQJLGI-XYWPKQKHSA-N
Ob Score
10.3776734310.378
Suppress
0
Num Hdonors
0
Drug Likeness
0.356
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C
Molecule Weight
424.78
Canonical Smiles
CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C
Herb Alias Names
20248-08-2(6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-oneCID 14079470(5xi)-Olean-13(18)-en-3-oneDTXSID90555554AKOS016006209A879760
Molecular Formula
C30H48O
Num Rotatable Bonds
0