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
- 27990
- Core Entity Id
- 34297
- Source Entity Count
- 1
- Preferred Name
- Notoginsenoside o
- Name En
- Pubchem Id
- 21674162
- 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)O)OC8C(C(C(CO8)O)O)O)O)O)O)O)C
- Molecular Formula
- C52H88O21
- Molecular Weight
- 1049.2550
- Inchikey
- NTAJLZDIWQCQKN-LKWAVJOOSA-N
- Inchi
- InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-41(64)38(61)36(59)29(70-47)22-68-44-42(65)43(27(56)21-66-44)72-45-39(62)34(57)26(55)20-67-45)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)71-46-40(63)37(60)35(58)28(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)O[C@H]8[C@@H]([C@H]([C@@H](CO8)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
- 716.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notoginsenoside O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Notoginsenoside o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notoginsenoside o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
notoginsenoside O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三七花蕾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI HUA LEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi Buds
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL16319118
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16319118
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三七花蕾SAN QI HUA LEISanchi BudsSCHEMBL16319118
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037438
Tcmid
15824
Pub Chem
21674162
Tcmbank
TCMBANKIN042472
Etcm Ingredient
notoginsenoside O
Itcmdb Generated
ITX-INGREDIENT-0133000C67D0
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-41(64)38(61)36(59)29(70-47)22-68-44-42(65)43(27(56)21-66-44)72-45-39(62)34(57)26(55)20-67-45)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)71-46-40(63)37(60)35(58)28(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
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
NTAJLZDIWQCQKN-LKWAVJOOSA-N
Tcm Name
三七花蕾
Tcm Name2
SAN QI HUA LEI
Mol2 Path
/TCM_database/2007_3d_all/15833.mol2
Reference
4702
Num Hdonors
13
Tcm Name En
Sanchi Buds
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)O[C@H]8[C@@H]([C@H]([C@@H](CO8)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)O)OC8C(C(C(CO8)O)O)O)O)O)O)O)C
Herb Alias Names
SCHEMBL16319118
Molecular Weight
1048.580
Molecular Volume
716
Molecular Weight
1049.2 g/mol
Molecular Formula
C52H88O21
Molecular Formula
C52H88O21
Num Rotatable Bonds
14
Num Rotatable Bonds
14
Molecular Polar Surface Area
337
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.074