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
- 27991
- Core Entity Id
- 34298
- Source Entity Count
- 1
- Preferred Name
- Notoginsenoside p
- Name En
- Pubchem Id
- 21674163
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)OC8C(C(C(CO8)O)O)O)O)O)O)O)O)C
- Molecular Formula
- C52H88O21
- Molecular Weight
- 1049.2550
- Inchikey
- FAMUWZNCFCXABA-ZSTWERBCSA-N
- Inchi
- InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-43(65)39(61)36(58)28(71-47)21-67-44-41(63)37(59)29(22-68-44)70-45-40(62)34(56)26(55)20-66-45)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)72-46-42(64)38(60)35(57)27(19-53)69-46/h10,24-47,53-65H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.9244
- Num H Donors
- 13
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0740
- Polar Surface Area
- 337.0000
- Molecular Volume
- 724.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notoginsenoside p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notoginsenoside p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
notoginsenoside P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
notoginsenoside p
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037439
Npass
NPC94341
Tcmid
15825
Pub Chem
21674163
Tcmbank
TCMBANKIN047535
Etcm Ingredient
notoginsenoside P
Itcmdb Generated
ITX-INGREDIENT-C7D611F7BAE6
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-43(65)39(61)36(58)28(71-47)21-67-44-41(63)37(59)29(22-68-44)70-45-40(62)34(56)26(55)20-66-45)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)72-46-42(64)38(60)35(57)27(19-53)69-46/h10,24-47,53-65H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
Mol Wt
1049.255000000001
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)OC8C(C(C(CO8)O)O)O)O)O)O)O)O)C
37 Flag
37
C Count
52
Mol Log P
-0.9243999999999901
N Count
0
O Count
21
P Count
0
S Count
0
In Ch Ikey
FAMUWZNCFCXABA-ZSTWERBCSA-N
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/notoginsenoside P.mol2
Reference
4702
Num Hdonors
13
Num H Donors
13
Drug Likeness
0.074
Num Hacceptors
21
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)O)C
Num H Acceptors
21
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)OC8C(C(C(CO8)O)O)O)O)O)O)O)O)C
Molecular Weight
1048.580
Molecular Volume
724
Molecular Weight
1049.2 g/mol
Molecular Formula
C52H88O21
Molecular Formula
C52H88O21
Molecular Formula
C52H88O21
Num Rotatable Bonds
14
Num Rotatable Bonds
14
Molecular Polar Surface Area
337
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.074