Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30403
- Core Entity Id
- 36979
- Source Entity Count
- 1
- Preferred Name
- Polyphyllin h
- Name En
- Pubchem Id
- 137706595
- Smiles Canonical
- CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
- Molecular Formula
- C44H70O17
- Molecular Weight
- 871.0270
- Inchikey
- DEUSODBYLVUUQI-PZZYPAMBSA-N
- Inchi
- InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19?,20?,21?,23?,24-,25-,26+,27?,28?,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41+,42+,43-,44-/m1/s1
- Isomeric Smiles
- CC1CC[C@@]2(C([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.0319
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polyphyllin H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polyphyllin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polyphyllin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polyphyllin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polyphyllin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蚤休(七叶一枝花)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZAO XIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyleaf Paris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蚤休(七叶一枝花)ZAO XIUManyleaf Paris
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040469
Tcmid
17645
Sym Map
SMIT26210
Pub Chem
137706595
Tcmbank
TCMBANKIN000827
Etcm Ingredient
Polyphyllin H
Itcmdb Generated
ITX-INGREDIENT-5D6CF0DC1472ITX-INGREDIENT-AC5A1A9777F0
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19?,20?,21?,23?,24-,25-,26+,27?,28?,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41+,42+,43-,44-/m1/s1
Mol Wt
871.0270000000006
Mol Log P
-0.03189999999999338
Version
v2
In Ch Ikey
DEUSODBYLVUUQI-PZZYPAMBSA-N
Suppress
0
Tcm Name
蚤休(七叶一枝花)
Tcm Name2
ZAO XIU
Mol2 Path
/TCM_database/2007_3d_all/17659.mol2
Reference
3276
Num Hdonors
9
Tcm Name En
Manyleaf Paris
Drug Likeness
0.145
Num Hacceptors
17
Isomeric Smiles
CC1CC[C@@]2(C([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
Canonical Smiles
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
Molecular Weight
1034.530
Molecule Formula
C44H70O17
Molecular Formula
C50H82O22
Molecular Formula
C44H70O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.076