Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17816
- Core Entity Id
- 22976
- Source Entity Count
- 1
- Preferred Name
- Ebelin lactone
- Name En
- Pubchem Id
- 15559069
- Smiles Canonical
- CC(=CC=CC(=CC1CCC2C3(CCC(C(C3CCC2(C14CC(=O)OC4)C)(C)C)O)C)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- TUWRBFMVJOJFCL-SZGKVTBMSA-N
- Inchi
- InChI=1S/C30H46O3/c1-20(2)9-8-10-21(3)17-22-11-12-24-28(6)15-14-25(31)27(4,5)23(28)13-16-29(24,7)30(22)18-26(32)33-19-30/h8-10,17,22-25,31H,11-16,18-19H2,1-7H3/b10-8+,21-17+/t22-,23+,24-,25+,28+,29-,30+/m1/s1
- Isomeric Smiles
- CC(=C/C=C/C(=C/[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC(=O)OC4)C)(C)C)O)C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.0181
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ebelin Lactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ebelin lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebelin lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebelin lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ebelin lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024757
Npass
NPC122362
Tcmid
6661
Sym Map
SMIT01389
Tcm Id
4704
Pub Chem
15559069
Tcmbank
TCMBANKIN035108
Etcm Ingredient
Ebelin lactone
Itcmdb Generated
ITX-INGREDIENT-9C573B3FEF2B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-20(2)9-8-10-21(3)17-22-11-12-24-28(6)15-14-25(31)27(4,5)23(28)13-16-29(24,7)30(22)18-26(32)33-19-30/h8-10,17,22-25,31H,11-16,18-19H2,1-7H3/b10-8+,21-17+/t22-,23+,24-,25+,28+,29-,30+/m1/s1
Mol Wt
454.6950000000003
Smiles
CC(=CC=CC(=CC1CCC2C3(CCC(C(C3CCC2(C14CC(=O)OC4)C)(C)C)O)C)C)C
Mol Log P
7.018100000000008
Version
v1,v2
In Ch Ikey
TUWRBFMVJOJFCL-SZGKVTBMSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.368
Num Hacceptors
3
Isomeric Smiles
CC(=C/C=C/C(=C/[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC(=O)OC4)C)(C)C)O)C)/C)C
Canonical Smiles
CC(=CC=CC(=CC1CCC2C3(CCC(C(C3CCC2(C14CC(=O)OC4)C)(C)C)O)C)C)C
Molecular Weight
454.340
Molecular Weight
454.7 g/mol
Molecule Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.368