Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22217
- Core Entity Id
- 27878
- Source Entity Count
- 1
- Preferred Name
- Inumakilactone e
- Name En
- Pubchem Id
- 5318451
- Smiles Canonical
- CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
- Molecular Formula
- C19H24O7
- Molecular Weight
- 364.3940
- Inchikey
- AAQSIKNBTFWDTF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H24O7/c1-8(7-20)14-12-9(6-11(22)25-14)19(3)10(21)4-5-18(2)16(19)15(13(12)23)26-17(18)24/h6,8,10,13,15-16,20-21,23H,4-5,7H2,1-3H3
- Isomeric Smiles
- CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
- Cas Id
- 37886-71-8
- Ob Score
- 5.5550
- Mol Logp
- 0.7429
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inumakilactone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inumakilactone E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Inumakilactone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inumakilactone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inumakilactone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
37886-71-8
Role
alias
Source
TCMBank
Preferred
No
Name
inumakilactone e
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
37886-71-8
Cross References
Trusted external identifiers retained for this final record.
Cas
37886-71-8
Herb
HBIN030241
Npass
NPC54773
Tcmid
11115
Tcmsp
MOL004097
Sym Map
SMIT06072SMIT15956
Pub Chem
5318451
Tcmbank
TCMBANKIN010665
Etcm Ingredient
Inumakilactone E
Itcmdb Generated
ITX-INGREDIENT-98F7BD45345B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O7/c1-8(7-20)14-12-9(6-11(22)25-14)19(3)10(21)4-5-18(2)16(19)15(13(12)23)26-17(18)24/h6,8,10,13,15-16,20-21,23H,4-5,7H2,1-3H3
Mol Wt
364.3940000000001
Cas Id
37886-71-8
Smiles
CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Mol Log P
0.7428999999999999
Version
v1,v2
In Ch Ikey
AAQSIKNBTFWDTF-UHFFFAOYSA-N
Ob Score
5.5555.5550887275.555089
Suppress
1
Num Hdonors
3
Drug Likeness
0.663
Num Hacceptors
7
Isomeric Smiles
CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Molecule Weight
364.43
Canonical Smiles
CC(CO)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O
Molecular Weight
364.150
Molecular Weight
364.39
Molecule Formula
C19H24O7
Molecular Formula
C19H24O7
Molecular Formula
C19H24O7
Molecular Formula
C19H24O7
Num Rotatable Bonds
2
Link Ingredient Id
6072.0
Fda Maximum Daily Dose (Fdamdd)
0.697
Quantitative Estimate Of Drug Likeness（Qed）
0.663