Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24093
- Core Entity Id
- 29964
- Source Entity Count
- 1
- Preferred Name
- Lactarorufin a
- Name En
- Pubchem Id
- 56842298
- Smiles Canonical
- CC1(CC2C(C1)C(CC3=C(C2O)COC3=O)(C)O)C
- Molecular Formula
- C15H22O4
- Molecular Weight
- 266.3370
- Inchikey
- UUZWMJQAEYBHAO-CKRXIKOQSA-N
- Inchi
- InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12+,15-/m1/s1
- Isomeric Smiles
- C[C@]1(CC2=C(COC2=O)[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4078
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactarorufin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lactarorufin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lactarorufin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactarorufin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
绒白乳菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RONG BAI RU GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fleecy Milk-cap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
35008-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
35008-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-4,8-dihydroxy-6,6,8-trimethyl-, (4S-(4alpha,4aalpha,7aalpha,8alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-4,8-dihydroxy-6,6,8-trimethyl-, (4S-(4alpha,4aalpha,7aalpha,8alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10188540
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10188540
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绒白乳菇RONG BAI RU GUFleecy Milk-cap35008-20-9Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-4,8-dihydroxy-6,6,8-trimethyl-, (4S-(4alpha,4aalpha,7aalpha,8alpha))-DTXSID10188540
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032526
Npass
NPC169258
Tcmid
12430
Pub Chem
56842298
Tcmbank
TCMBANKIN045121
Etcm Ingredient
Lactarorufin A
Itcmdb Generated
ITX-INGREDIENT-1C960C365F93
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12+,15-/m1/s1
Mol Wt
266.337
Mol Log P
1.4078
In Ch Ikey
UUZWMJQAEYBHAO-CKRXIKOQSA-N
Tcm Name
绒白乳菇
Tcm Name2
RONG BAI RU GU
Mol2 Path
/TCM_database/2007_3d_all/12435.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Fleecy Milk-cap
Drug Likeness
0.651
Num Hacceptors
4
Isomeric Smiles
C[C@]1(CC2=C(COC2=O)[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O
Canonical Smiles
CC1(CC2C(C1)C(CC3=C(C2O)COC3=O)(C)O)C
Herb Alias Names
35008-20-9DTXSID10188540Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-4,8-dihydroxy-6,6,8-trimethyl-, (4S-(4alpha,4aalpha,7aalpha,8alpha))-
Molecular Weight
266.150
Molecular Weight
266.33 g/mol
Molecular Formula
C15H22O4
Molecular Formula
C15H22O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.101
Quantitative Estimate Of Drug Likeness（Qed）
0.674