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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18476
- Core Entity Id
- 23714
- Source Entity Count
- 1
- Preferred Name
- Ervadivaricatine a
- Name En
- Pubchem Id
- 5317192
- Smiles Canonical
- CCC1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C
- Molecular Formula
- C44H56N4O5
- Molecular Weight
- 720.9550
- Inchikey
- ABJYICNGIWOJHA-CPJRDHPNSA-N
- Inchi
- InChI=1S/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,17-18,20-22H2,1-6H3/t23-,24?,27?,28?,30?,32?,37?,38?,39?,42?/m1/s1
- Isomeric Smiles
- CC[C@@H]1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8583
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ervadivaricatine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ervadivaricatine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ervadivaricatine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ervadivaricatine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ervadivaricatine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025624
Npass
NPC269708
Tcmid
7291
Sym Map
SMIT15304
Pub Chem
5317192
Tcmbank
TCMBANKIN033338
Etcm Ingredient
Ervadivaricatine A
Itcmdb Generated
ITX-INGREDIENT-6564D40F6592
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,17-18,20-22H2,1-6H3/t23-,24?,27?,28?,30?,32?,37?,38?,39?,42?/m1/s1
Mol Wt
720.955
Smiles
CCC1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C
Mol Log P
6.858300000000008
Version
v1,v2
In Ch Ikey
ABJYICNGIWOJHA-CPJRDHPNSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.202
Num Hacceptors
7
Isomeric Smiles
CC[C@@H]1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C
Canonical Smiles
CCC1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=C(C=C5C6=C(CC7C(C8CC(C8CC(=O)OC)N7CC6)CC)NC5=C4)OC)NC9=CC=CC=C39)C
Molecular Weight
720.430
Molecule Formula
C43H56N4O5
Molecular Formula
C44H56N4O5
Molecular Formula
C43H56N4O5
Molecular Formula
C44H56N4O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.996
Quantitative Estimate Of Drug Likeness（Qed）
0.202