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
- 16079
- Core Entity Id
- 21040
- Source Entity Count
- 1
- Preferred Name
- Daechuine s3
- Name En
- Pubchem Id
- 101204326
- Smiles Canonical
- CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(C(C)CC)N(C)C)OC
- Molecular Formula
- C34H53N5O6
- Molecular Weight
- 627.8270
- Inchikey
- SHBIMKKIABDMOU-GVGRRNCVSA-N
- Inchi
- InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15+/t20?,21-,22-,26-,27-,28-,29-,30?/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2C1C(=O)N[C@H](C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)C(C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C
- Cas Id
- Ob Score
- 20.0046
- Mol Logp
- 3.1821
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daechuine S3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daechuine s3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daechuine s3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daechuine S3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
daechuine S3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Daechunine S3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
daechunine S3
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Daechunine S3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022548HBIN022558
Npass
NPC52591
Tcmid
34934
Tcmsp
MOL012954
Sym Map
SMIT13669SMIT23273
Pub Chem
101204326
Tcmbank
TCMBANKIN007261TCMBANKIN060654
Etcm Ingredient
daechuine S3
Itcmdb Generated
ITX-INGREDIENT-CA5C3F02E0D2ITX-INGREDIENT-BB8F8092D1AA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15+/t20?,21-,22-,26-,27-,28-,29-,30?/m0/s1
Mol Wt
627.827
Smiles
CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(C(C)CC)N(C)C)OC
Mol Log P
3.182100000000004
Version
v1,v2
In Ch Ikey
SHBIMKKIABDMOU-GVGRRNCVSA-N
Ob Score
20.004605920.00460620.005
Suppress
0
Num Hdonors
3
Drug Likeness
0.344
Num Hacceptors
7
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2C1C(=O)N[C@H](C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)C(C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C
Molecule Weight
626.93
Canonical Smiles
CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)CC)NC(=O)C(C(C)CC)N(C)C)OC
Molecular Weight
626.400
Molecular Weight
627.8 g/mol
Molecular Formula
C35H54N4O6
Molecular Formula
C34H53N5O6
Molecular Formula
C34H53N5O6
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.367