Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21916
- Core Entity Id
- 27545
- Source Entity Count
- 1
- Preferred Name
- Hypoloside c
- Name En
- Pubchem Id
- 6440016
- Smiles Canonical
- CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)O)OC(=O)C
- Molecular Formula
- C32H40O11
- Molecular Weight
- 600.6610
- Inchikey
- DVWGIWHUFAGTJO-YBOHLSKRSA-N
- Inchi
- InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1
- Isomeric Smiles
- CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1887
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypoloside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypoloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypoloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypoloside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
姬蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Punctate Flakelet Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-6-((3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro(cyclopropane-1,5'-indene)-3'-oneoxy)-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-6-[(3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy]-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
125761-28-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
125761-28-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(E)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(E)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3538
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3538
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201030551
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201030551
Role
alias
Source
HERB_v2
Preferred
No
Name
HYPOLOSIDEC
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYPOLOSIDEC
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypoloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypoloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-6-((3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro(cyclopropane-1,5'-indene)-3'-oneoxy)-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-6-[(3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy]-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
125676-80-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(Z)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'aalpha,4'alpha,7'aalpha(Z)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3537
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
姬蕨JI JUEPunctate Flakelet Fern(2R,3S,4S,5R,6S)-6-((3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro(cyclopropane-1,5'-indene)-3'-oneoxy)-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid(2R,3S,4S,5R,6S)-6-[(3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy]-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid125761-28-62-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(E)))-CCRIS 3538DTXSID201030551HYPOLOSIDEC[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateHypoloside B(2R,3S,4S,5R,6S)-6-((3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro(cyclopropane-1,5'-indene)-3'-oneoxy)-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid(2R,3S,4S,5R,6S)-6-[(3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy]-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid125676-80-42-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(Z)))-2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'aalpha,4'alpha,7'aalpha(Z)))-CCRIS 3537[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029869HBIN029868
Npass
NPC77128NPC219202
Tcmid
1090210901
Pub Chem
64400166440015
Tcmbank
TCMBANKIN048839TCMBANKIN049279
Etcm Ingredient
Hypoloside CHypoloside B
Itcmdb Generated
ITX-INGREDIENT-B33A7598CC45ITX-INGREDIENT-66E904EFF460
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1
Mol Wt
600.6610000000003
Mol Log P
2.1887
In Ch Ikey
DVWGIWHUFAGTJO-YBOHLSKRSA-N
Tcm Name
姬蕨
Tcm Name2
JI JUE
Mol2 Path
/TCM_database/2007_3d_all/10903.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Punctate Flakelet Fern
Drug Likeness
0.206
Num Hacceptors
11
Isomeric Smiles
CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C
Canonical Smiles
CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)O)OC(=O)C
Herb Alias Names
125761-28-6CCRIS 3538HYPOLOSIDEC[(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(E)))-((2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro(3,7a-dihydroindene-6,1'-cyclopropane)-3a-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate(2R,3S,4S,5R,6S)-6-((3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro(cyclopropane-1,5'-indene)-3'-oneoxy)-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid(2R,3S,4S,5R,6S)-6-[(3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy]-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidDTXSID201030551
Molecular Weight
600.260
Molecular Weight
600.7 g/mol
Molecular Formula
C32H40O11
Molecular Formula
C32H40O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.118
Quantitative Estimate Of Drug Likeness（Qed）
0.206