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
- 25205
- Core Entity Id
- 31208
- Source Entity Count
- 1
- Preferred Name
- Lycojaponicuminol c
- Name En
- Pubchem Id
- 168013493
- Smiles Canonical
- CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C4(CCC(C(C4CCC(=O)O3)(C)C)O)C)C
- Molecular Formula
- C29H48O4
- Molecular Weight
- 460.6990
- Inchikey
- GDRHALBYFBDMDN-JSFVAYFGSA-N
- Inchi
- InChI=1S/C29H48O4/c1-18-8-10-20-26(2,3)22(30)14-16-28(20,6)19(18)9-12-24-29(7)17-15-23(31)27(4,5)21(29)11-13-25(32)33-24/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20-,21-,22-,23-,24+,28+,29-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CCC(=O)O3)(C)C)O)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.0452
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycojaponicuminol C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lycojaponicuminol C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lycojaponicuminol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycojaponicuminol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lycojaponicuminol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lycojaponicuminol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1651839-34-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1651839-34-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763061
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763061
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1651839-34-7AKOS040763061
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033955
Tcmid
38604
Sym Map
SMIT25172
Pub Chem
168013493
Tcmbank
TCMBANKIN027965
Etcm Ingredient
lycojaponicuminol C
Itcmdb Generated
ITX-INGREDIENT-1177451AC6C8ITX-INGREDIENT-99E9FF2C6EFE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O4/c1-18-8-10-20-26(2,3)22(30)14-16-28(20,6)19(18)9-12-24-29(7)17-15-23(31)27(4,5)21(29)11-13-25(32)33-24/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20-,21-,22-,23-,24+,28+,29-/m0/s1
Mol Wt
460.6990000000002
Mol Log P
6.045200000000008
Version
v2
In Ch Ikey
GDRHALBYFBDMDN-JSFVAYFGSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.398
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CCC(=O)O3)(C)C)O)C)(C)C)O
Canonical Smiles
CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C4(CCC(C(C4CCC(=O)O3)(C)C)O)C)C
Herb Alias Names
1651839-34-7AKOS040763061
Molecular Weight
460.360
Molecular Formula
C29H48O4
Molecular Formula
C29H48O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.398