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
- 29741
- Core Entity Id
- 36240
- Source Entity Count
- 1
- Preferred Name
- Phoyunnanin b
- Name En
- Pubchem Id
- 11503968
- Smiles Canonical
- COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC)C(=C1)O
- Molecular Formula
- C30H26O6
- Molecular Weight
- 482.5320
- Inchikey
- UNJANUINFLXLPN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H26O6/c1-34-21-13-18-4-3-17-12-20(7-10-22(17)28(18)25(32)14-21)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)26(33)15-27(30)35-2/h6-7,9-15,31-33H,3-5,8H2,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC)C(=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1441
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phoyunnanin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phoyunnanin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phoyunnanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phoyunnanin b
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
Name
886747-60-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
886747-60-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762887
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762887
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0181895
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0181895
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66686
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66686
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9489
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9489
Role
alias
Source
HERB_v2
Preferred
No
Name
Phoyunnanin E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phoyunnanin E
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南石仙桃YUN NAN SHI XIAN TAOYunnan Pholidota886747-60-0AKOS040762887CS-0181895DA-66686HY-N9489Phoyunnanin E
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039633
Tcmid
17187
Pub Chem
11503968
Tcmbank
TCMBANKIN036929
Etcm Ingredient
Phoyunnanin B
Itcmdb Generated
ITX-INGREDIENT-1F954CC5E888
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H26O6/c1-34-21-13-18-4-3-17-12-20(7-10-22(17)28(18)25(32)14-21)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)26(33)15-27(30)35-2/h6-7,9-15,31-33H,3-5,8H2,1-2H3
Mol Wt
482.5320000000003
Mol Log P
6.144100000000007
In Ch Ikey
UNJANUINFLXLPN-UHFFFAOYSA-N
Tcm Name
云南石仙桃
Tcm Name2
YUN NAN SHI XIAN TAO
Mol2 Path
/TCM_database/2007_3d_all/17201.mol2
Reference
17
Num Hdonors
3
Tcm Name En
Yunnan Pholidota
Drug Likeness
0.324
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC)C(=C1)O
Canonical Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)OC4=C(C=C(C5=C4CCC6=C5C=CC(=C6)O)O)OC)C(=C1)O
Herb Alias Names
Phoyunnanin EPhoyunnanin?E886747-60-0HY-N9489AKOS040762887DA-66686CS-0181895
Molecular Weight
482.170
Molecular Formula
C30H26O6
Molecular Formula
C30H26O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.324