Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24760
- Core Entity Id
- 30715
- Source Entity Count
- 1
- Preferred Name
- Lithocarpdiol
- Name En
- Pubchem Id
- 101277415
- Smiles Canonical
- CC(C)C1(CCC(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C)CO
- Molecular Formula
- C31H52O3
- Molecular Weight
- 472.7540
- Inchikey
- CLDSZABKXIFBNO-XUEULKHJSA-N
- Inchi
- InChI=1S/C31H52O3/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/h20-25,32-33H,7-19H2,1-6H3/t21-,22+,23-,24-,25-,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)CC[C@@H](C6(C)C)O)C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 6.6001
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lithocarpdiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lithocarpdiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lithocarpdiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lithocarpdiol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033405
Tcmid
12915
Pub Chem
101277415
Tcmbank
TCMBANKIN048075
Etcm Ingredient
Lithocarpdiol
Itcmdb Generated
ITX-INGREDIENT-DF1FCF7C93FC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O3/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/h20-25,32-33H,7-19H2,1-6H3/t21-,22+,23-,24-,25-,27+,28-,29+,30-,31?/m0/s1
Mol Wt
472.7540000000004
Smiles
CC(C)C1(CCC(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C)CO
Mol Log P
6.600100000000009
In Ch Ikey
CLDSZABKXIFBNO-XUEULKHJSA-N
Mol2 Path
/TCM_database/2007_3d_all/12921.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.486
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)CC[C@@H](C6(C)C)O)C)C)CO
Canonical Smiles
CC(C)C1(CCC(CO1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C)CO
Molecular Weight
472.390
Molecular Weight
472.7 g/mol
Molecular Formula
C31H52O3
Molecular Formula
C31H52O3
Molecular Formula
C31H52O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.743
Quantitative Estimate Of Drug Likeness（Qed）
0.486