Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34904
- Core Entity Id
- 41983
- Source Entity Count
- 1
- Preferred Name
- Terpenoid ea-1
- Name En
- Pubchem Id
- 5321819
- Smiles Canonical
- CCCCCC=CC=CC12CC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO
- Molecular Formula
- C30H40O8
- Molecular Weight
- 528.6420
- Inchikey
- KIAQSEPNAWBZHS-AVRYUORJSA-N
- Inchi
- InChI=1S/C30H40O8/c1-5-6-7-8-9-10-11-12-26-15-20-22-24-28(16-31,36-24)25(34)29(35)21(13-17(2)23(29)33)30(22,38-26)18(3)14-27(20,37-26)19(4)32/h9-13,18,20-22,24-25,31,34-35H,5-8,14-16H2,1-4H3/b10-9+,12-11-/t18-,20-,21-,22-,24+,25-,26?,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- CCCCC/C=C/C=C\C12C[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.5454
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terpenoid EA-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Terpenoid ea-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terpenoid ea-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
terpenoid ea-1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045964
Npass
NPC255415
Tcmid
20970
Pub Chem
5321819
Tcmbank
TCMBANKIN012693
Etcm Ingredient
Terpenoid EA-1
Itcmdb Generated
ITX-INGREDIENT-E114F228C710
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40O8/c1-5-6-7-8-9-10-11-12-26-15-20-22-24-28(16-31,36-24)25(34)29(35)21(13-17(2)23(29)33)30(22,38-26)18(3)14-27(20,37-26)19(4)32/h9-13,18,20-22,24-25,31,34-35H,5-8,14-16H2,1-4H3/b10-9+,12-11-/t18-,20-,21-,22-,24+,25-,26?,27-,28+,29-,30+/m1/s1
Mol Wt
528.6420000000004
Smiles
CCCCCC=CC=CC12CC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO
Mol Log P
2.545400000000002
In Ch Ikey
KIAQSEPNAWBZHS-AVRYUORJSA-N
Num Hdonors
3
Drug Likeness
0.249
Num Hacceptors
8
Isomeric Smiles
CCCCC/C=C/C=C\C12C[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO
Canonical Smiles
CCCCCC=CC=CC12CC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=O)C)C)C=C(C6=O)C)O)O)CO
Molecular Weight
528.270
Molecular Formula
C30H40O8
Molecular Formula
C30H40O8
Molecular Formula
C30H40O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.191