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
- 29536
- Core Entity Id
- 36012
- Source Entity Count
- 1
- Preferred Name
- Petasiphyll a
- Name En
- Pubchem Id
- 163088089
- Smiles Canonical
- CCC1=C2C=C3C(=C4C(=N3)C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)C(C4=O)(C(=O)OC)OC)C
- Molecular Formula
- C37H38N4O7
- Molecular Weight
- 650.7320
- Inchikey
- UORLXWNDAKXYIT-ADWAARGASA-N
- Inchi
- InChI=1S/C37H38N4O7/c1-9-20-17(3)24-13-25-18(4)22(11-12-30(43)46-6)33(40-25)32-34-31(35(44)37(32,48-8)36(45)47-7)19(5)26(41-34)14-28-21(10-2)23(16-42)29(39-28)15-27(20)38-24/h9,13-16,18,22,40,42H,1,10-12H2,2-8H3/t18-,22-,37+/m1/s1
- Isomeric Smiles
- CCC1=C2C=C3C(=C4C(=N3)C(=C5[C@@H]([C@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)[C@](C4=O)(C(=O)OC)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1442
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petasiphyll A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Petasiphyll a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petasiphyll a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
petasiphyll a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039350
Tcmid
17000
Pub Chem
163088089
Tcmbank
TCMBANKIN042366
Etcm Ingredient
Petasiphyll A
Itcmdb Generated
ITX-INGREDIENT-D8F0C59AF468
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H38N4O7/c1-9-20-17(3)24-13-25-18(4)22(11-12-30(43)46-6)33(40-25)32-34-31(35(44)37(32,48-8)36(45)47-7)19(5)26(41-34)14-28-21(10-2)23(16-42)29(39-28)15-27(20)38-24/h9,13-16,18,22,40,42H,1,10-12H2,2-8H3/t18-,22-,37+/m1/s1
Mol Wt
650.7320000000003
Mol Log P
5.144200000000004
In Ch Ikey
UORLXWNDAKXYIT-ADWAARGASA-N
Mol2 Path
/TCM_database/2007_3d_all/17014.mol2
Reference
2587
Num Hdonors
2
Drug Likeness
0.219
Num Hacceptors
11
Isomeric Smiles
CCC1=C2C=C3C(=C4C(=N3)C(=C5[C@@H]([C@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)[C@](C4=O)(C(=O)OC)OC)C
Canonical Smiles
CCC1=C2C=C3C(=C4C(=N3)C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)C(C4=O)(C(=O)OC)OC)C
Molecular Weight
650.270
Molecular Formula
C37H38N4O7
Molecular Formula
C37H38N4O7
Molecular Formula
C37H38N4O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.135