Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28092
- Core Entity Id
- 34410
- Source Entity Count
- 1
- Preferred Name
- Nupharin b(r)
- Name En
- Pubchem Id
- 11968872
- Smiles Canonical
- C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
- Molecular Formula
- C41H30O26
- Molecular Weight
- 938.6650
- Inchikey
- DPBVYZVSXAZMAY-UCPBNTOWSA-N
- Inchi
- InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41-/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6665
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nupharin B(R)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nupharin b(r)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nupharin b(r)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
斑叶萍蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN YE PING PENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Variegated Cowlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
斑叶萍蓬草BAN YE PING PENG CAOVariegated Cowlily
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037595
Tcmid
15861
Pub Chem
11968872
Tcmbank
TCMBANKIN042374
Itcmdb Generated
ITX-INGREDIENT-403DA1985598
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41-/m1/s1
Mol Wt
938.6650000000004
Mol Log P
1.666500000000005
In Ch Ikey
DPBVYZVSXAZMAY-UCPBNTOWSA-N
Tcm Name
斑叶萍蓬草
Tcm Name2
BAN YE PING PENG CAO
Mol2 Path
/TCM_database/2007_3d_all/15870.mol2
Reference
2771, 2772
Num Hdonors
15
Tcm Name En
Variegated Cowlily
Drug Likeness
0.065
Num Hacceptors
26
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Molecular Formula
C41H30O26
Num Rotatable Bonds
6