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
- 22161
- Core Entity Id
- 27816
- Source Entity Count
- 1
- Preferred Name
- Inocalophyllin b methyl ester
- Name En
- Pubchem Id
- 11027950
- Smiles Canonical
- CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)OC(C(C2=O)C)C)O
- Molecular Formula
- C33H48O6
- Molecular Weight
- 540.7410
- Inchikey
- QDPQKBRQKKSJRJ-QNMNYMGSSA-N
- Inchi
- InChI=1S/C33H48O6/c1-11-12-24(17-26(34)38-10)27-30(36)28-29(35)22(8)23(9)39-32(28)33(31(27)37,16-15-20(4)5)18-25(21(6)7)14-13-19(2)3/h13,15,22-25,36H,6,11-12,14,16-18H2,1-5,7-10H3/t22-,23-,24?,25?,33?/m1/s1
- Isomeric Smiles
- CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.5200
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inocalophyllin B methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inocalophyllin b methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inocalophyllin b methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
inocalophyllin b methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030171
Tcmid
11064
Pub Chem
11027950
Tcmbank
TCMBANKIN039367
Etcm Ingredient
Inocalophyllin B methyl ester
Itcmdb Generated
ITX-INGREDIENT-A1BB28110673
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H48O6/c1-11-12-24(17-26(34)38-10)27-30(36)28-29(35)22(8)23(9)39-32(28)33(31(27)37,16-15-20(4)5)18-25(21(6)7)14-13-19(2)3/h13,15,22-25,36H,6,11-12,14,16-18H2,1-5,7-10H3/t22-,23-,24?,25?,33?/m1/s1
Mol Wt
540.7410000000004
Smiles
CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)OC(C(C2=O)C)C)O
Mol Log P
7.520000000000008
In Ch Ikey
QDPQKBRQKKSJRJ-QNMNYMGSSA-N
Mol2 Path
/TCM_database/2007_3d_all/11066.mol2
Reference
4354
Num Hdonors
1
Drug Likeness
0.203
Num Hacceptors
6
Isomeric Smiles
CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)O[C@@H]([C@H](C2=O)C)C)O
Canonical Smiles
CCCC(CC(=O)OC)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC(CC=C(C)C)C(=C)C)OC(C(C2=O)C)C)O
Molecular Weight
540.350
Molecular Formula
C33H48O6
Molecular Formula
C33H48O6
Molecular Formula
C33H48O6
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.116