Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26445
- Core Entity Id
- 32583
- Source Entity Count
- 1
- Preferred Name
- Microlepin
- Name En
- Pubchem Id
- 101647902
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)OC)O)O
- Molecular Formula
- C27H46O8
- Molecular Weight
- 498.6570
- Inchikey
- VKJDYXCAVKUJHY-XAMPMKHPSA-N
- Inchi
- InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m1/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5933
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Microlepin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Microlepin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Microlepin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
microlepin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035509
Tcmid
14830
Pub Chem
101647902
Tcmbank
TCMBANKIN019000
Etcm Ingredient
Microlepin
Itcmdb Generated
ITX-INGREDIENT-B1C49ECA1917
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m1/s1
Mol Wt
498.6570000000002
Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)OC)O)O
Mol Log P
1.5933
In Ch Ikey
VKJDYXCAVKUJHY-XAMPMKHPSA-N
Num Hdonors
5
Drug Likeness
0.374
Num Hacceptors
8
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)OC)O)O
Molecular Weight
498.320
Molecular Weight
498.6 g/mol
Molecular Formula
C27H46O8
Molecular Formula
C27H46O8
Molecular Formula
C27H46O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.201
Quantitative Estimate Of Drug Likeness（Qed）
0.374