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
- 29156
- Core Entity Id
- 35594
- Source Entity Count
- 1
- Preferred Name
- Parvifolol c
- Name En
- Pubchem Id
- 101105758
- Smiles Canonical
- C1=CC2=C(C=C1O)OC(C3C2C(C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O
- Molecular Formula
- C28H22O8
- Molecular Weight
- 486.4760
- Inchikey
- XIXZNYHEKVCUNJ-NXBJLNSTSA-N
- Inchi
- InChI=1S/C28H22O8/c29-13-1-3-18(21(34)9-13)28-27-20-8-17(33)10-22(35)25(20)24(12-5-15(31)7-16(32)6-12)26(27)19-4-2-14(30)11-23(19)36-28/h1-11,24,26-35H/t24-,26+,27-,28+/m1/s1
- Isomeric Smiles
- C1=CC2=C(C=C1O)O[C@H]([C@H]3[C@@H]2[C@@H](C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7724
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parvifolol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Parvifolol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Parvifolol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
parvifolol c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038892
Npass
NPC51451
Tcmid
16678
Pub Chem
101105758
Tcmbank
TCMBANKIN049782
Etcm Ingredient
Parvifolol C
Itcmdb Generated
ITX-INGREDIENT-8AEEB53A8BB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H22O8/c29-13-1-3-18(21(34)9-13)28-27-20-8-17(33)10-22(35)25(20)24(12-5-15(31)7-16(32)6-12)26(27)19-4-2-14(30)11-23(19)36-28/h1-11,24,26-35H/t24-,26+,27-,28+/m1/s1
Mol Wt
486.4760000000002
Smiles
C1=CC2=C(C=C1O)OC(C3C2C(C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O
Mol Log P
4.772400000000008
In Ch Ikey
XIXZNYHEKVCUNJ-NXBJLNSTSA-N
Mol2 Path
/TCM_database/2007_3d_all/16690.mol2
Reference
3550
Num Hdonors
7
Drug Likeness
0.214
Num Hacceptors
8
Isomeric Smiles
C1=CC2=C(C=C1O)O[C@H]([C@H]3[C@@H]2[C@@H](C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O
Canonical Smiles
C1=CC2=C(C=C1O)OC(C3C2C(C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6)O)O
Molecular Weight
486.130
Molecular Weight
486.5 g/mol
Molecular Formula
C28H22O8
Molecular Formula
C28H22O8
Molecular Formula
C28H22O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.214