Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9639
- Core Entity Id
- 13882
- Source Entity Count
- 1
- Preferred Name
- Acutuminine
- Name En
- Pubchem Id
- 9977155
- Smiles Canonical
- CN1CCC23C1(CC(C24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC
- Molecular Formula
- C19H24ClNO5
- Molecular Weight
- 381.8560
- Inchikey
- PXTPGGRVOOOTDS-NOENWEJRSA-N
- Inchi
- InChI=1S/C19H24ClNO5/c1-21-6-5-17-9-12(22)15(25-3)16(26-4)19(17,21)10-13(20)18(17)8-11(24-2)7-14(18)23/h7,13H,5-6,8-10H2,1-4H3/t13-,17-,18+,19+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC
- Cas Id
- 23512-32-5
- Ob Score
- 39.2880
- Mol Logp
- 2.0249
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acutuminine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acutuminine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acutuminine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acutuminine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acutuminine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
23512-32-5
Herb
HBIN014666
Npass
NPC215545
Tcmid
604
Tcmsp
MOL012909
Sym Map
SMIT13631
Pub Chem
9977155
Tcmbank
TCMBANKIN009679
Etcm Ingredient
Acutuminine
Itcmdb Generated
ITX-INGREDIENT-3A3F0167C7E7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H24ClNO5/c1-21-6-5-17-9-12(22)15(25-3)16(26-4)19(17,21)10-13(20)18(17)8-11(24-2)7-14(18)23/h7,13H,5-6,8-10H2,1-4H3/t13-,17-,18+,19+/m0/s1
Mol Wt
381.8560000000002
Cas Id
23512-32-5
Smiles
CN1CCC23C1(CC(C24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC
Mol Log P
2.0249
Version
v1,v2
In Ch Ikey
PXTPGGRVOOOTDS-NOENWEJRSA-N
Ob Score
39.28839.28800739.28800714
Suppress
0
Num Hdonors
0
Drug Likeness
0.697
Num Hacceptors
6
Isomeric Smiles
CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC
Molecule Weight
381.89
Canonical Smiles
CN1CCC23C1(CC(C24CC(=CC4=O)OC)Cl)C(=C(C(=O)C3)OC)OC
Molecular Weight
381.130
Molecular Weight
381.85
Molecular Formula
C19H24ClNO5
Molecular Formula
C19H24ClNO5
Molecular Formula
C19H24ClNO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.697