Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22060
- Core Entity Id
- 27705
- Source Entity Count
- 1
- Preferred Name
- Illimaquinone
- Name En
- Pubchem Id
- 72291
- Smiles Canonical
- CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
- Molecular Formula
- C22H30O4
- Molecular Weight
- 358.4780
- Inchikey
- JJWITJNSXCXULM-YVUMSICPSA-N
- Inchi
- InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6695
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Illimaquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Illimaquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
illimaquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5U0WAN3N8Q
Role
alias
Source
HERB_v2
Preferred
No
Name
5U0WAN3N8Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
71678-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
71678-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
ILIMAQUINONE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ILIMAQUINONE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ILIMAQUINONE, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Illimaquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Illimaquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imaquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imaquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5U0WAN3N8Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5U0WAN3N8Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
ilimaquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
illimaquinone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione5U0WAN3N8Q71678-03-0ILIMAQUINONE [MI]ILIMAQUINONE, (-)-ImaquinoneUNII-5U0WAN3N8Qilimaquinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030035
Npass
NPC6185
Tcm Id
13135131361835218353
Pub Chem
72291
Tcmbank
TCMBANKIN023359
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1
Mol Wt
358.4780000000002
Smiles
CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
Mol Log P
4.669500000000004
In Ch Ikey
JJWITJNSXCXULM-YVUMSICPSA-N
Num Hdonors
1
Drug Likeness
0.588
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
Canonical Smiles
CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
Herb Alias Names
ilimaquinone71678-03-0IllimaquinoneImaquinone(-)-ilimaquinoneUNII-5U0WAN3N8Q5U0WAN3N8Q3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dioneILIMAQUINONE [MI]ILIMAQUINONE, (-)-
Molecular Weight
358.5 g/mol
Molecular Formula
C22H30O4
Molecular Formula
C22H30O4
Num Rotatable Bonds
3