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
- 29740
- Core Entity Id
- 36239
- Source Entity Count
- 1
- Preferred Name
- Phoyunnanin a
- Name En
- Pubchem Id
- 11705759
- Smiles Canonical
- COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)C(=C1)O
- Molecular Formula
- C30H28O6
- Molecular Weight
- 484.5480
- Inchikey
- RQCICFUXVUZTOM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H28O6/c1-34-25-15-20-9-8-19-14-24(10-11-26(19)29(20)27(33)17-25)36-30-21(13-23(32)16-28(30)35-2)7-6-18-4-3-5-22(31)12-18/h3-5,10-17,31-33H,6-9H2,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)C(=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1637
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phoyunnanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phoyunnanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phoyunnanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phoyunnanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
云南石仙桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN SHI XIAN TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Pholidota
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南石仙桃YUN NAN SHI XIAN TAOYunnan Pholidota
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039632
Tcmid
17186
Pub Chem
11705759
Tcmbank
TCMBANKIN044173
Etcm Ingredient
Phoyunnanin A
Itcmdb Generated
ITX-INGREDIENT-A94994965CF2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H28O6/c1-34-25-15-20-9-8-19-14-24(10-11-26(19)29(20)27(33)17-25)36-30-21(13-23(32)16-28(30)35-2)7-6-18-4-3-5-22(31)12-18/h3-5,10-17,31-33H,6-9H2,1-2H3
Mol Wt
484.5480000000002
Mol Log P
6.163700000000008
In Ch Ikey
RQCICFUXVUZTOM-UHFFFAOYSA-N
Tcm Name
云南石仙桃
Tcm Name2
YUN NAN SHI XIAN TAO
Mol2 Path
/TCM_database/2007_3d_all/17200.mol2
Reference
17
Num Hdonors
3
Tcm Name En
Yunnan Pholidota
Drug Likeness
0.291
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)C(=C1)O
Canonical Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C=C4OC)O)CCC5=CC(=CC=C5)O)C(=C1)O
Molecular Weight
484.190
Molecular Formula
C30H28O6
Molecular Formula
C30H28O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.291