Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27979
- Core Entity Id
- 34285
- Source Entity Count
- 1
- Preferred Name
- Notoginsenoside fa
- Name En
- Pubchem Id
- 75054973
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
- Molecular Formula
- C59H100O27
- Molecular Weight
- 1241.4220
- Inchikey
- HERICYNRBVMDFO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,9,11-23H2,1-8H3
- Isomeric Smiles
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- 7.1894
- Mol Logp
- -3.7393
- Num H Donors
- 17
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.0460
- Polar Surface Area
- 436.0000
- Molecular Volume
- 833.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notoginsenoside Fa
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Notoginsenoside fa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Notoginsenoside fa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
notoginsenoside,fa
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
2-[[6-[2-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[[6-[2-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
88100-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
88100-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34757
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34757
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030530157
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030530157
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56272
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-56272
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316170
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316170
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2530
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2530
Role
alias
Source
HERB_v2
Preferred
No
Name
Notoginsenoside FaNotoginsenosideFa
Role
alias
Source
HERB_v2
Preferred
No
Name
Notoginsenoside FaNotoginsenosideFa
Role
alias
Source
itcmdb_public
Preferred
No
Name
NotoginsenosideFa
Role
alias
Source
itcmdb_public
Preferred
No
Name
NotoginsenosideFa
Role
alias
Source
HERB_v2
Preferred
No
Name
notoginsenoside fc
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
notoginsenoside,fa三七花蕾SAN QI HUA LEISanchi Buds2-[[6-[2-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol88100-04-3AC-34757AKOS030530157DA-56272DTXSID101316170HY-N2530Notoginsenoside FaNotoginsenosideFaNotoginsenosideFanotoginsenoside fc
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037426
Npass
NPC159005
Tcmid
15813
Pub Chem
75054973
Tcmbank
TCMBANKIN038338TCMBANKIN058873
Etcm Ingredient
notoginsenoside Fanotoginsenoside,fa
Itcmdb Generated
ITX-INGREDIENT-7EA42735381BITX-INGREDIENT-AE83BE6527A6ITX-INGREDIENT-EC81042007E9
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
In Ch I
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,9,11-23H2,1-8H3
Mol Wt
1241.422000000001
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
37 Flag
37
C Count
59
Mol Log P
-3.739299999999987
N Count
0
O Count
27
P Count
0
S Count
0
In Ch Ikey
HERICYNRBVMDFO-UHFFFAOYSA-N
Ob Score
7.189389
Tcm Name
三七花蕾
Tcm Name2
SAN QI HUA LEI
Mol2 Path
/TCM_database/2007_3d_all/15822.mol2
Reference
4647, 4702
Num Hdonors
17
Tcm Name En
Sanchi Buds
Num H Donors
17
Drug Likeness
0.046
Num Hacceptors
27
Isomeric Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Num H Acceptors
27
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Herb Alias Names
88100-04-32-[[6-[2-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolNotoginsenosideFaDTXSID101316170Notoginsenoside FaNotoginsenosideFaHY-N2530AKOS030530157AC-34757DA-56272
Molecular Weight
1240.650
Molecular Volume
833
Molecular Weight
12411241.4 g/mol
Molecular Formula
C59H100O27
Molecular Formula
C59H100O27
Molecular Formula
C59H100O27
Num Rotatable Bonds
18
Num Rotatable Bonds
18
Molecular Polar Surface Area
436
Fda Maximum Daily Dose (Fdamdd)
0.0000.005
Quantitative Estimate Of Drug Likeness（Qed）
0.046