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
- 11996
- Core Entity Id
- 16501
- Source Entity Count
- 1
- Preferred Name
- Balanophotannin b
- Name En
- Pubchem Id
- 102214390
- Smiles Canonical
- C1C2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O1)O)O)O)O
- Molecular Formula
- C29H22O16
- Molecular Weight
- 626.4790
- Inchikey
- JYYDBEUJTVLEFP-WFKAZSBBSA-N
- Inchi
- InChI=1S/C29H22O16/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-29-23(38)22(37)24-16(42-29)8-41-27(39)10-6-14(32)20(35)25-18(10)19-11(28(40)45-24)7-15(33)21(36)26(19)44-25/h1-7,16,22-24,29-33,35-38H,8H2/b4-2-/t16-,22+,23+,24-,29+/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC(=O)/C=C\C3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2187
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Balanophotannin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Balanophotannin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Balanophotannin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Balanophotannin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
葛蕈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE XUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Balanophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葛蕈GE XUNJapanese Balanophora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017553
Npass
NPC297614
Tcmid
2128
Pub Chem
102214390
Tcmbank
TCMBANKIN040178
Etcm Ingredient
Balanophotannin B
Itcmdb Generated
ITX-INGREDIENT-6B0E42239148
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H22O16/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-29-23(38)22(37)24-16(42-29)8-41-27(39)10-6-14(32)20(35)25-18(10)19-11(28(40)45-24)7-15(33)21(36)26(19)44-25/h1-7,16,22-24,29-33,35-38H,8H2/b4-2-/t16-,22+,23+,24-,29+/m1/s1
Mol Wt
626.4790000000006
Mol Log P
1.218700000000003
In Ch Ikey
JYYDBEUJTVLEFP-WFKAZSBBSA-N
Tcm Name
葛蕈
Tcm Name2
GE XUN
Mol2 Path
/TCM_database/2007_3d_all/02128.mol2
Reference
4451
Num Hdonors
8
Tcm Name En
Japanese Balanophora
Drug Likeness
0.069
Num Hacceptors
16
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC(=O)/C=C\C3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O1)O)O)O)O
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O1)O)O)O)O
Molecular Weight
626.090
Molecular Weight
626.5 g/mol
Molecular Formula
C29H22O16
Molecular Formula
C29H22O16
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.808
Quantitative Estimate Of Drug Likeness（Qed）
0.065