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
- 19044
- Core Entity Id
- 24346
- Source Entity Count
- 1
- Preferred Name
- Excoecarin v1
- Name En
- Pubchem Id
- 101751524
- Smiles Canonical
- CC12CCC3C(C1)(CCC4C35CC(C(C4(C)CO)(OC5)O)O)C=C2
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- JVFZGJYTYHORIN-OBYVEMPWSA-N
- Inchi
- InChI=1S/C20H30O4/c1-16-5-3-14-18(10-16,8-7-16)6-4-13-17(2,11-21)20(23)15(22)9-19(13,14)12-24-20/h7-8,13-15,21-23H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19+,20-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3[C@](C1)(CC[C@@H]4[C@]35C[C@H]([C@@]([C@@]4(C)CO)(OC5)O)O)C=C2
- Cas Id
- Ob Score
- Mol Logp
- 2.2274
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excoecarin V1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excoecarin v1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Excoecarin v1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
excoecarin v1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026298
Npass
NPC172657
Tcmid
7689
Pub Chem
101751524
Tcmbank
TCMBANKIN040672
Etcm Ingredient
Excoecarin V1
Itcmdb Generated
ITX-INGREDIENT-4F173B6B8A51
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O4/c1-16-5-3-14-18(10-16,8-7-16)6-4-13-17(2,11-21)20(23)15(22)9-19(13,14)12-24-20/h7-8,13-15,21-23H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19+,20-/m0/s1
Mol Wt
334.4560000000001
Smiles
CC12CCC3C(C1)(CCC4C35CC(C(C4(C)CO)(OC5)O)O)C=C2
Mol Log P
2.227400000000001
In Ch Ikey
JVFZGJYTYHORIN-OBYVEMPWSA-N
Mol2 Path
/TCM_database/2007_3d_all/07690.mol2
Reference
4386
Num Hdonors
3
Drug Likeness
0.643
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@H]3[C@](C1)(CC[C@@H]4[C@]35C[C@H]([C@@]([C@@]4(C)CO)(OC5)O)O)C=C2
Canonical Smiles
CC12CCC3C(C1)(CCC4C35CC(C(C4(C)CO)(OC5)O)O)C=C2
Molecular Weight
334.210
Molecular Weight
334.4 g/mol
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.857
Quantitative Estimate Of Drug Likeness（Qed）
0.643