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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12384
- Core Entity Id
- 16935
- Source Entity Count
- 1
- Preferred Name
- Cistanoside h
- Name En
- Pubchem Id
- 5315929
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O
- Molecular Formula
- C16H30O2
- Molecular Weight
- 254.4140
- Inchikey
- PCBKWKNYISJGPJ-YPKPFQOOSA-N
- Inchi
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13-
- Isomeric Smiles
- CCCCCCCCCCCC/C=C\CC(=O)O
- Cas Id
- 94492-22-5
- Ob Score
- 4.1747
- Mol Logp
- -0.7129
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
.Beta.-D-Glucopyranoside, 2-(4-Hydroxy-3-Methoxyphenyl)Ethyl 3-O-(6-Deoxy-.Alpha.-L-Mannopyranosyl)-4-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propenyl]-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-d-glucopyranoside,2-(4-hydroxy-3-methoxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-4-o-[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-d-glucopyranoside,2-(4-hydroxy-3-methoxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-4-o-[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cistanoside H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cistanoside H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cistanoside H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cistanoside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cistanoside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3Z)-3-Hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z)-3-Hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-Hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-Hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-hexadec-3-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-hexadec-3-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexadecenoic acid, (3Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hexadecenoic acid, (3Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
75730-20-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
75730-20-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301317786
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301317786
Role
alias
Source
HERB_v2
Preferred
No
Name
FD7DE2SQ2C
Role
alias
Source
HERB_v2
Preferred
No
Name
FD7DE2SQ2C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadec-3-enoic acid, Z
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadec-3-enoic acid, Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-33747
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-33747
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23494901
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23494901
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cistanoside h
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.Beta.-D-Glucopyranoside, 2-(4-Hydroxy-3-Methoxyphenyl)Ethyl 3-O-(6-Deoxy-.Alpha.-L-Mannopyranosyl)-4-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propenyl]-Beta-d-glucopyranoside,2-(4-hydroxy-3-methoxyphenyl)ethyl 3-o-(6-deoxy-.alpha.-l-mannopyranosyl)-4-o-[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-(3Z)-3-Hexadecenoic acid(E)-3-Hexadecenoic acid(Z)-hexadec-3-enoic acid3-Hexadecenoic acid3-Hexadecenoic acid, (3Z)-75730-20-0DTXSID301317786FD7DE2SQ2CHexadec-3-enoic acid, ZNSC-33747SCHEMBL23494901[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
94492-22-5
Herb
HBIN018073HBIN020952
Tcmid
3758
Tcmsp
MOL008858MOL008862
Sym Map
SMIT10074SMIT10077SMIT14695
Tcm Id
5284
Pub Chem
53159295355370
Tcmbank
TCMBANKIN004159TCMBANKIN060213
Etcm Ingredient
Cistanoside H
Itcmdb Generated
ITX-INGREDIENT-EBE3F15260D9ITX-INGREDIENT-F9FF797F73B2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13-InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-18(33)20(12-16)40-2)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)19(34)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
Mol Wt
254.414638.6190000000007
Cas Id
94492-22-5
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)OCCCCCCCCCCCCC=CCC(=O)O
Mol Log P
-0.71289999999999995.328300000000005
Version
v1,v2
In Ch Ikey
PCBKWKNYISJGPJ-YPKPFQOOSA-NSUNMCVVGOLDIKD-CPPDSBOHSA-N
Ob Score
4.1746781614.1755.1888965.1888964035.189
Suppress
01
Num Hdonors
18
Drug Likeness
0.0860.356
Num Hacceptors
115
Isomeric Smiles
CCCCCCCCCCCC/C=C\CC(=O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O
Molecule Weight
504.54638.68
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)OCCCCCCCCCCCCC=CCC(=O)O
Herb Alias Names
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateSCHEMBL23494901DTXSID301317786.beta.-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Molecular Weight
504.180
Molecular Weight
638.6 g/mol638.61
Molecule Formula
C22H32O13
Molecular Formula
C22H32O13
Molecular Formula
C30H38O15
Molecular Formula
C16H30O2C30H38O15
Num Rotatable Bonds
1113
Link Ingredient Id
10077.0
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.133