Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Meta-analysis: 1Target: 8Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27973
- Core Entity Id
- 34278
- Source Entity Count
- 1
- Preferred Name
- Notoginsenoside
- Name En
- Pubchem Id
- 20841552
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C
- Molecular Formula
- C54H92O24
- Molecular Weight
- 1125.3060
- Inchikey
- NPZAABKZLIBPQV-DQESZZQPSA-N
- Inchi
- InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24?,25+,26+,27+,28+,29-,30+,31?,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
- Isomeric Smiles
- C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.2318
- Num H Donors
- 16
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notoginsenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Notoginsenoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Notoginsenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037421
Tcmid
23347
Sym Map
SMIT01711
Tcm Id
2211
Pub Chem
20841552
Tcmbank
TCMBANKIN059545
Itcmdb Generated
ITX-INGREDIENT-504C7DBF23BA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24?,25+,26+,27+,28+,29-,30+,31?,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
Mol Wt
1125.306000000001
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C
Mol Log P
-3.231799999999983
Version
v1,v2
In Ch Ikey
NPZAABKZLIBPQV-DQESZZQPSA-N
Suppress
0
Num Hdonors
16
Drug Likeness
0.053
Num Hacceptors
24
Isomeric Smiles
C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C
Molecular Weight
1125.3 g/mol
Molecular Formula
C54H92O24
Molecular Formula
C54H92O24
Num Rotatable Bonds
16