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
- 14565
- Core Entity Id
- 19354
- Source Entity Count
- 1
- Preferred Name
- Cipadesin
- Name En
- Pubchem Id
- 101717453
- Smiles Canonical
- CCC(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
- Molecular Formula
- C32H42O8
- Molecular Weight
- 554.6800
- Inchikey
- VJNCOPXREONOMO-JNYHCFOMSA-N
- Inchi
- InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12-13,16-17,20-23,27-28H,8-9,11,14-15H2,1-7H3/t17?,20-,21+,22+,23+,27+,28-,31-,32-/m1/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6087
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cipadesin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cipadesin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cipadesin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cipadesin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cipadesin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020705
Tcmid
3734
Sym Map
SMIT22972
Pub Chem
101717453
Tcmbank
TCMBANKIN017707
Etcm Ingredient
Cipadesin
Itcmdb Generated
ITX-INGREDIENT-0C08D8397601ITX-INGREDIENT-C48075CDA42D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12-13,16-17,20-23,27-28H,8-9,11,14-15H2,1-7H3/t17?,20-,21+,22+,23+,27+,28-,31-,32-/m1/s1
Mol Wt
554.6800000000003
Smiles
CCC(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
Mol Log P
5.608700000000006
Version
v2
In Ch Ikey
VJNCOPXREONOMO-JNYHCFOMSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.254
Num Hacceptors
8
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
Canonical Smiles
CCC(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
Molecular Weight
554.290
Molecular Weight
554.7 g/mol
Molecular Formula
C32H42O8
Molecular Formula
C32H42O8
Molecular Formula
C32H42O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.330