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
- 18440
- Core Entity Id
- 23675
- Source Entity Count
- 1
- Preferred Name
- Eriocalysin d
- Name En
- Pubchem Id
- 100965149
- Smiles Canonical
- CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(CCC5(C)C)O)O)OC(=O)C
- Molecular Formula
- C24H34O7
- Molecular Weight
- 434.5290
- Inchikey
- IJWPGQMWHXFVFV-OWNLZNTCSA-N
- Inchi
- InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(31-14(3)26,23(16,10-15)20(12)30-13(2)25)19(28)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18-,19+,20-,22-,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3382
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eriocalysin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eriocalysin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eriocalysin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eriocalysin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025581
Npass
NPC233032
Tcmid
7269
Pub Chem
100965149
Tcmbank
TCMBANKIN046266
Etcm Ingredient
Eriocalysin D
Itcmdb Generated
ITX-INGREDIENT-91337E62F210
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(31-14(3)26,23(16,10-15)20(12)30-13(2)25)19(28)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18-,19+,20-,22-,23+,24+/m1/s1
Mol Wt
434.5290000000002
Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(CCC5(C)C)O)O)OC(=O)C
Mol Log P
2.338200000000001
In Ch Ikey
IJWPGQMWHXFVFV-OWNLZNTCSA-N
Mol2 Path
/TCM_database/2007_3d_all/07270.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.508
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)O)O)OC(=O)C
Canonical Smiles
CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(CCC5(C)C)O)O)OC(=O)C
Molecular Weight
434.230
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.508