Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30405
- Core Entity Id
- 36982
- Source Entity Count
- 1
- Preferred Name
- Polypodine b
- Name En
- Pubchem Id
- 12314441
- Smiles Canonical
- [C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([C@]([H])([C@@](O[H])([C@]([H])(O[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]) C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]23O[H])C3=C([H])C4=O)[C@@]4(O[H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C27H44O8
- Molecular Weight
- 496.6410
- Inchikey
- GMFLGNRCCFYOKL-RWGAYUDGSA-N
- Inchi
- InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25-,26+,27+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O
- Cas Id
- 18069-14-2
- Ob Score
- 17.0828
- Mol Logp
- 0.9689
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2970
- Polar Surface Area
- 159.0000
- Molecular Volume
- 351.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polypodine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polypodine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polypodine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polypodine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polypodine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牛膝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Achyranthes bidentata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL522181
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522181
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛膝Achyranthes bidentataCHEMBL5221818.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
18069-14-2
Herb
HBIN040471
Npass
NPC73300
Tcmid
17648
Tcmsp
MOL012532
Sym Map
SMIT13278SMIT17272
Pub Chem
12314441
Tcmbank
TCMBANKIN007901
Etcm Ingredient
Polypodine B
Itcmdb Generated
ITX-INGREDIENT-0349D333CEC2ITX-INGREDIENT-7284D46EAF85
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25-,26+,27+/m0/s1
Mol Wt
496.6410000000003
Cas Id
18069-14-2
Smiles
[C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([C@]([H])([C@@](O[H])([C@]([H])(O[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])
C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]23O[H])C3=C([H])C4=O)[C@@]4(O[H])C([H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
27
Mol Log P
0.9689000000000001
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GMFLGNRCCFYOKL-RWGAYUDGSA-N
Ob Score
17.0828371217.083
Suppress
1
Tcm Name
牛膝
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/polypodine B.mol2
Num Hdonors
7
Tcm Name En
Achyranthes bidentata
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
7
Drug Likeness
0.297
Num Hacceptors
8
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O
Molecule Weight
496.71
Num H Acceptors
8
Canonical Smiles
CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Herb Alias Names
CHEMBL522181
Molecular Weight
496.300
Molecular Volume
351
Molecular Weight
497
Molecular Formula
C27H44O8
Molecular Formula
C27H44O8
Molecular Formula
C27H44O8
Num Rotatable Bonds
5
Link Ingredient Id
13278.0
Num Rotatable Bonds
5
Molecular Polar Surface Area
159
Fda Maximum Daily Dose (Fdamdd)
0.559
Quantitative Estimate Of Drug Likeness（Qed）
0.279