Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26461
- Core Entity Id
- 32600
- Source Entity Count
- 1
- Preferred Name
- Millefin
- Name En
- Pubchem Id
- 5319830
- Smiles Canonical
- CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)C)OC(=O)C
- Molecular Formula
- C19H26O6
- Molecular Weight
- 350.4110
- Inchikey
- OHMAVTDVTQMMMR-BBYAVRKXSA-N
- Inchi
- InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+
- Isomeric Smiles
- CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)OC(=O)C)/C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7139
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Millefin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Millefin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Millefin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
millefin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
39262-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
39262-27-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca(b)furan-9-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-9-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175476
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175476
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-9-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-9-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl acetic acid39262-27-64-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca(b)furan-9-yl acetate4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-9-yl acetateCHEBI:175476[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-9-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035527
Npass
NPC222544
Tcmid
14846
Pub Chem
5319830
Tcmbank
TCMBANKIN012263
Etcm Ingredient
Millefin
Itcmdb Generated
ITX-INGREDIENT-9C534FE89864
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+
Mol Wt
350.4110000000001
Smiles
CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)C)OC(=O)C
Mol Log P
2.713900000000001
In Ch Ikey
OHMAVTDVTQMMMR-BBYAVRKXSA-N
Num Hdonors
0
Drug Likeness
0.433
Num Hacceptors
6
Isomeric Smiles
CC1C2C(C/C(=C/CC(/C(=C/C2OC1=O)/C)OC(=O)C)/C)OC(=O)C
Canonical Smiles
CC1C2C(CC(=CCC(C(=CC2OC1=O)C)OC(=O)C)C)OC(=O)C
Herb Alias Names
4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-9-yl acetate(3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl acetic acid(3R,3AR,4R,9S,11as)-9-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl acetic acid39262-27-64-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca(b)furan-9-yl acetateCHEBI:175476[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-9-yl] acetate
Molecular Weight
350.170
Molecular Weight
350.4 g/mol
Molecular Formula
C19H26O6
Molecular Formula
C19H26O6
Molecular Formula
C19H26O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.163
Quantitative Estimate Of Drug Likeness（Qed）
0.433