IngredientID 34282

Symphytine

C20H31NO6

Relationship Network

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34282
Core Entity Id: 41300
Source Entity Count: 1
Preferred Name: Symphytine
Name En
Pubchem Id: 137955447
Smiles Canonical: CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
Molecular Formula: C20H31NO6
Molecular Weight: 381.4690
Inchikey: MVWPTZQHBOWRTF-QKJMJVMDSA-N
Inchi: InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
Cas Id
Ob Score
Mol Logp: 1.1898
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 7
Drug Likeness: 0.3880
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Symlandine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Symlandine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Symlandine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Symlandine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Symphytine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Symphytine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Symphytine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Symphytine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

symphytine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

西门肺草

Role

TCM_name

Source

TCMBank

Preferred

Name

XI MEN FEI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Comfrey

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,7aR)-7-({[2,3-dihydroxy-2-(1-methylethyl)butanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(E),7(2S*,3S*),7abeta))-

Role

alias

Source

TCMBank

Preferred

Name

2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(Z),7(2S*,3S*),7abeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(Z),7(2S*,3S*),7abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

22571-95-5

Role

alias

Source

HERB_v2

Preferred

Name

22571-95-5

Role

alias

Source

TCMBank

Preferred

Name

22571-95-5

Role

alias

Source

itcmdb_public

Preferred

Name

3K8W67TIDS

Role

alias

Source

HERB_v2

Preferred

Name

3K8W67TIDS

Role

alias

Source

itcmdb_public

Preferred

Name

7-((2,3-Dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-methyl-2-butenoate (1R-(1alpha(E),7(2S*,3S*),7abeta))-

Role

alias

Source

TCMBank

Preferred

Name

7-Angelyl-9-(-)-viridiflorylretronecine

Role

alias

Source

HERB_v2

Preferred

Name

7-Angelyl-9-(-)-viridiflorylretronecine

Role

alias

Source

itcmdb_public

Preferred

Name

7-Tiglyl-9-(-)-viridiflorylretronecine

Role

alias

Source

itcmdb_public

Preferred

Name

7-Tiglyl-9-viridiflorylretronecine

Role

alias

Source

TCMBank

Preferred

Name

7-Tiglyl-9-viridiflorylretronecine

Role

alias

Source

HERB_v2

Preferred

Name

7-Tiglylretronecine viridiflorate

Role

alias

Source

HERB_v2

Preferred

Name

7-Tiglylretronecine viridiflorate

Role

alias

Source

itcmdb_public

Preferred

Name

7-{[(2,3-dihydroxy-2-isopropylbutanoyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

74410-74-5

Role

alias

Source

itcmdb_public

Preferred

Name

74410-74-5

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQZ0E

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQZ0E

Role

alias

Source

itcmdb_public

Preferred

Name

AC1O5KPS

Role

alias

Source

TCMBank

Preferred

Name

Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester

Role

alias

Source

TCMBank

Preferred

Name

C10408

Role

alias

Source

HERB_v2

Preferred

Name

C10408

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9375

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9375

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10225409

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10225409

Role

alias

Source

itcmdb_public

Preferred

Name

JR8P4EW45U

Role

alias

Source

itcmdb_public

Preferred

Name

JR8P4EW45U

Role

alias

Source

HERB_v2

Preferred

Name

LS-7710

Role

alias

Source

TCMBank

Preferred

Name

SYMPHYTINE

Role

alias

Source

TCMBank

Preferred

Name

SYMPHYTINE (IARC)

Role

alias

Source

itcmdb_public

Preferred

Name

SYMPHYTINE (IARC)

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3K8W67TIDS

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-3K8W67TIDS

Role

alias

Source

HERB_v2

Preferred

Name

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

Role

alias

Source

TCMBank

Preferred

Name

Myoscorpine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

myoscorpine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [[(7R)-5,6,7,7aalpha-tetrahydro-7beta-[(E)-2-methyl-2-butenoyloxy]-3H-pyrrolizin]-1-ylmethyl] ester

Role

alias

Source

HERB_v2

Preferred

Name

2-Butenoic acid, 2-methyl-, (1R,7aR)-7-(((2S,3R)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-

Role

alias

Source

HERB_v2

Preferred

Name

7-TIGLOYLINTERMEDINE

Role

alias

Source

HERB_v2

Preferred

Name

755V48P1HV

Role

alias

Source

itcmdb_public

Preferred

Name

82535-76-0

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID30154328

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00231837

Role

alias

Source

HERB_v2

Preferred

Name

UNII-755V48P1HV

Role

alias

Source

itcmdb_public

Preferred

Name

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

7-angeloylechinatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

MVWPTZQHBOWRTF-WGQYQNALSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

7-angeloylrinderine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

((7R)-7-((Z)-2-methylbut-2-enoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoate

Role

alias

Source

HERB_v2

Preferred

Name

116913-25-8

Role

alias

Source

HERB_v2

Preferred

Name

[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Symlandine西门肺草XI MEN FEI CAOComfrey(1R,7aR)-7-({[2,3-dihydroxy-2-(1-methylethyl)butanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(E),7(2S*,3S*),7abeta))-2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(Z),7(2S*,3S*),7abeta))-22571-95-53K8W67TIDS7-((2,3-Dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-methyl-2-butenoate (1R-(1alpha(E),7(2S*,3S*),7abeta))-7-Angelyl-9-(-)-viridiflorylretronecine7-Tiglyl-9-(-)-viridiflorylretronecine7-Tiglyl-9-viridiflorylretronecine7-Tiglylretronecine viridiflorate7-{[(2,3-dihydroxy-2-isopropylbutanoyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate74410-74-5AC1NQZ0EAC1O5KPSButenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl esterC10408CHEBI:9375DTXSID10225409JR8P4EW45ULS-7710SYMPHYTINE (IARC)UNII-3K8W67TIDS[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate[(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoateMyoscorpine(2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [[(7R)-5,6,7,7aalpha-tetrahydro-7beta-[(E)-2-methyl-2-butenoyloxy]-3H-pyrrolizin]-1-ylmethyl] ester2-Butenoic acid, 2-methyl-, (1R,7aR)-7-(((2S,3R)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-7-TIGLOYLINTERMEDINE755V48P1HV82535-76-0DTXCID30154328DTXSID00231837UNII-755V48P1HV[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate7-angeloylechinatineMVWPTZQHBOWRTF-WGQYQNALSA-N7-angeloylrinderine((7R)-7-((Z)-2-methylbut-2-enoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoate116913-25-8[(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045214HBIN045218HBIN036064HBIN013051HBIN013054

Npass

NPC253549NPC42494NPC182504NPC15961

Tcmid

2050920511151373720137199

Sym Map

SMIT17838SMIT16793

Pub Chem

13795544745814225281753528175452844606155875643591064407009174801391747350

Tcmbank

TCMBANKIN000620TCMBANKIN047705TCMBANKIN043761TCMBANKIN022784TCMBANKIN033138

Etcm Ingredient

SymlandineSymphytineMyoscorpine

Itcmdb Generated

ITX-INGREDIENT-6195F0675298ITX-INGREDIENT-FF5595D1EEBAITX-INGREDIENT-6DB00D54F7FB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1

Mol Wt

381.4690000000001

Smiles

CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

Mol Log P

1.1898

Version

v1,v2

In Ch Ikey

MVWPTZQHBOWRTF-QKJMJVMDSA-NMVWPTZQHBOWRTF-SMLWLWDZSA-N

Suppress

Tcm Name

西门肺草

Tcm Name2

XI MEN FEI CAO

Mol2 Path

/TCM_database/2007_3d_all/20525.mol2

Reference

3039

Num Hdonors

Tcm Name En

Comfrey

Drug Likeness

0.388

Num Hacceptors

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)OC/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

Canonical Smiles

CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O

Herb Alias Names

74410-74-5JR8P4EW45U7-Angelyl-9-(-)-viridiflorylretronecineDTXSID10225409[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate7-ANGELYL-9-VIRIDIFLORYLRETRONECINEC104082-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (1R-(1alpha(Z),7(2S*,3S*),7abeta))-AC1NQZ0E

Molecular Weight

381.220

Molecular Weight

381.5 g/mol

Molecular Formula

C20H31NO6

Molecular Formula

C20H31NO6

Molecular Formula

C20H31NO6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.7710.818

Quantitative Estimate Of Drug Likeness（Qed）

0.388