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
- 24761
- Core Entity Id
- 30716
- Source Entity Count
- 1
- Preferred Name
- Lithocarpolone
- Name En
- Pubchem Id
- 101277414
- Smiles Canonical
- CC(C)C1(CCC(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)C6(C)C)C)C)CO
- Molecular Formula
- C31H50O3
- Molecular Weight
- 470.7380
- Inchikey
- BQVXEQCAZJXARL-LPONRIFDSA-N
- Inchi
- InChI=1S/C31H50O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-24,32H,7-19H2,1-6H3/t21-,22+,23-,24-,27+,28-,29+,30-,31?/m0/s1
- Isomeric Smiles
- CC(C)C1(CC[C@@H](CO1)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CCC(=O)C6(C)C)C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 6.8083
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lithocarpolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lithocarpolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lithocarpolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lithocarpolone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033406
Tcmid
12916
Pub Chem
101277414
Tcmbank
TCMBANKIN046248
Etcm Ingredient
Lithocarpolone
Itcmdb Generated
ITX-INGREDIENT-91A30924751A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-24,32H,7-19H2,1-6H3/t21-,22+,23-,24-,27+,28-,29+,30-,31?/m0/s1
Mol Wt
470.7380000000004
Smiles
CC(C)C1(CCC(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)C6(C)C)C)C)CO
Mol Log P
6.808300000000009
In Ch Ikey
BQVXEQCAZJXARL-LPONRIFDSA-N
Mol2 Path
/TCM_database/2007_3d_all/12922.mol2
Reference
6
Num Hdonors
1
Drug Likeness
0.493
Num Hacceptors
3
Isomeric Smiles
CC(C)C1(CC[C@@H](CO1)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CCC(=O)C6(C)C)C)C)CO
Canonical Smiles
CC(C)C1(CCC(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)C6(C)C)C)C)CO
Molecular Weight
470.380
Molecular Weight
470.7 g/mol
Molecular Formula
C31H50O3
Molecular Formula
C31H50O3
Molecular Formula
C31H50O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.655
Quantitative Estimate Of Drug Likeness（Qed）
0.493