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
- 27292
- Core Entity Id
- 33519
- Source Entity Count
- 1
- Preferred Name
- Neoangustifolin
- Name En
- Pubchem Id
- 10835290
- Smiles Canonical
- CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.4910
- Inchikey
- JCFNABVWPGSVJZ-DJTNRQJWSA-N
- Inchi
- InChI=1S/C22H32O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7398
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoangustifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoangustifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoangustifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neoangustifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036548
Npass
NPC256135
Tcmid
15330
Pub Chem
10835290
Tcmbank
TCMBANKIN040076
Etcm Ingredient
Neoangustifolin
Itcmdb Generated
ITX-INGREDIENT-F93B75999B88
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22-/m1/s1
Mol Wt
408.4910000000002
Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C
Mol Log P
0.7397999999999998
In Ch Ikey
JCFNABVWPGSVJZ-DJTNRQJWSA-N
Mol2 Path
/TCM_database/2007_3d_all/15338.mol2
Reference
4067
Num Hdonors
4
Drug Likeness
0.393
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C
Canonical Smiles
CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C
Molecular Weight
408.210
Molecular Weight
408.5 g/mol
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.783
Quantitative Estimate Of Drug Likeness（Qed）
0.393