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
- 24384
- Core Entity Id
- 30292
- Source Entity Count
- 1
- Preferred Name
- Leopersin d
- Name En
- Pubchem Id
- 10712843
- Smiles Canonical
- CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)O
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- VXIXIHJLRHFDIK-SMBUSNGSSA-N
- Inchi
- InChI=1S/C20H30O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12,14,16,22H,5-11H2,1-4H3/t12-,14-,16+,18+,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6336
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leopersin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leopersin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leopersin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032914
Npass
NPC137712
Tcmid
12645
Pub Chem
10712843
Tcmbank
TCMBANKIN039167
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12,14,16,22H,5-11H2,1-4H3/t12-,14-,16+,18+,19-,20-/m1/s1
Mol Wt
350.4550000000001
Smiles
CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)O
Mol Log P
2.633600000000001
In Ch Ikey
VXIXIHJLRHFDIK-SMBUSNGSSA-N
Mol2 Path
/TCM_database/2007_3d_all/12650.mol2
Reference
2499
Num Hdonors
1
Drug Likeness
0.68
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)CC(=O)OC4)(CCCC2(C)C)C)O
Canonical Smiles
CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(=O)OC4)C)(C)C)O
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
0