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
- 26444
- Core Entity Id
- 32582
- Source Entity Count
- 1
- Preferred Name
- Microlenin
- Name En
- Pubchem Id
- 442281
- Smiles Canonical
- CC1CC2C(C(C3(C1C=CC3=O)C)O)C4(CC5CC(=O)C46C5C(CC7C(C6)C(=C)C(=O)O7)C)C(=O)O2
- Molecular Formula
- C29H34O7
- Molecular Weight
- 494.5840
- Inchikey
- DYQPBOQOSSSYTE-YRZOVCRWSA-N
- Inchi
- InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15?,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.7995
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Microlenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Microlenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
microlenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,1'R,3'R,3aR,5R,5aR,7'R,8aR,9S,9'R,9aS,10'R)-9-hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,1'R,3'R,3aR,5R,5aR,7'R,8aR,9S,9'R,9aS,10'R)-9-hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
60622-41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
60622-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CJE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CJE
Role
alias
Source
HERB_v2
Preferred
No
Name
C09510
Role
alias
Source
HERB_v2
Preferred
No
Name
C09510
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6928
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6928
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701025929
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701025929
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107364
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107364
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,1'R,3'R,3aR,5R,5aR,7'R,8aR,9S,9'R,9aS,10'R)-9-hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetrone60622-41-5AC1L9CJEC09510CHEBI:6928DTXSID701025929Q27107364
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035508
Tcmid
14829
Tcm Id
133031675520162233412661
Pub Chem
442281
Tcmbank
TCMBANKIN014086
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15?,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1
Mol Wt
494.5840000000003
Smiles
CC1CC2C(C(C3(C1C=CC3=O)C)O)C4(CC5CC(=O)C46C5C(CC7C(C6)C(=C)C(=O)O7)C)C(=O)O2
Mol Log P
2.799500000000001
In Ch Ikey
DYQPBOQOSSSYTE-YRZOVCRWSA-N
Num Hdonors
1
Drug Likeness
0.408
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)[C@]4(CC5CC(=O)[C@]46[C@@H]5[C@@H](C[C@@H]7[C@H](C6)C(=C)C(=O)O7)C)C(=O)O2
Canonical Smiles
CC1CC2C(C(C3(C1C=CC3=O)C)O)C4(CC5CC(=O)C46C5C(CC7C(C6)C(=C)C(=O)O7)C)C(=O)O2
Herb Alias Names
C0951060622-41-5(1S,1'R,3'R,3aR,5R,5aR,7'R,8aR,9S,9'R,9aS,10'R)-9-hydroxy-5,8a,9'-trimethyl-4'-methylidenespiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-1,14'-6-oxatetracyclo[9.2.2.01,10.03,7]pentadecane]-2,5',8,13'-tetroneAC1L9CJECHEBI:6928DTXSID701025929Q27107364
Molecular Weight
494.6 g/mol
Molecular Formula
C29H34O7
Molecular Formula
C29H34O7
Num Rotatable Bonds
0