IngredientID 36261

Valtrate

C22H30O8

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Herb: 8Ingredient: 1Target: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36261
Core Entity Id: 43498
Source Entity Count: 1
Preferred Name: Valtrate
Name En
Pubchem Id: 137704957
Smiles Canonical: CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C
Molecular Formula: C22H30O8
Molecular Weight: 422.4740
Inchikey: BDIAUFOIMFAIPU-KVJIRVJXSA-N
Inchi: InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
Isomeric Smiles: CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C
Cas Id
Ob Score
Mol Logp: 2.6621
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.3340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Valepotriate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Valtratum

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Valepotriate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Valepotriate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Valepotriate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Valepotriate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Valtrate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Valtrate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Valtratum

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Valtratum

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Valtratum

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Valtratum

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Valtratum

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

valepotriate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

valtrate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

valtrate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Centranthus sp

Role

TCM_name2

Source

TCMBank

Preferred

Name

(7S)-4-Acetoxymethyl-1,6,7,7a-tetrahydro-1alpha,6alpha-bis(isovaleroyl)cyclopent(c)pyran-7-spiro-2-oxiran

Role

alias

Source

TCMBank

Preferred

Name

(7S)-4-Acetoxymethyl-1,6,7,7a-tetrahydro-1alpha,6alpha-bis(isovaleroyl)cyclopent(c)pyran-7-spiro-2-oxiran

Role

alias

Source

SymMap_v2

Preferred

Name

1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7-(6H),2'-oxirane)-4-methanol 4-acetate 1,6-diisovalerate

Role

alias

Source

TCMBank

Preferred

Name

1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7-(6H),2'-oxirane)-4-methanol 4-acetate 1,6-diisovalerate

Role

alias

Source

SymMap_v2

Preferred

Name

18296-44-1

Role

alias

Source

HERB_v2

Preferred

Name

18296-44-1

Role

alias

Source

itcmdb_public

Preferred

Name

3a,4-Dihydro-3,4-dihydroxyspiro(benzofuran-2(3H),2'-oxirane)-6-methanol 6-acetate 3,4-diisovalerate

Role

alias

Source

SymMap_v2

Preferred

Name

3a,4-Dihydro-3,4-dihydroxyspiro(benzofuran-2(3H),2'-oxirane)-6-methanol 6-acetate 3,4-diisovalerate

Role

alias

Source

TCMBank

Preferred

Name

4-Acetoxymethyl-1,6,7,7a-tetrahydro-1,6-bis(isovaleryloxy)cyclopenta(c)pyran-7-spiro-2'-oxiran

Role

alias

Source

SymMap_v2

Preferred

Name

4-Acetoxymethyl-1,6,7,7a-tetrahydro-1,6-bis(isovaleryloxy)cyclopenta(c)pyran-7-spiro-2'-oxiran

Role

alias

Source

TCMBank

Preferred

Name

AC1MHWMS

Role

alias

Source

SymMap_v2

Preferred

Name

AC1MHWMS

Role

alias

Source

TCMBank

Preferred

Name

Baldrisedon

Role

alias

Source

HERB_v2

Preferred

Name

Baldrisedon

Role

alias

Source

TCMBank

Preferred

Name

Baldrisedon

Role

alias

Source

SymMap_v2

Preferred

Name

Baldrisedon

Role

alias

Source

itcmdb_public

Preferred

Name

Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta(c)pyran-7(1H),2'-oxirane)-1,6-diyl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-

Role

alias

Source

TCMBank

Preferred

Name

Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta(c)pyran-7(1H),2'-oxirane)-1,6-diyl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-

Role

alias

Source

SymMap_v2

Preferred

Name

CCRIS 5795

Role

alias

Source

SymMap_v2

Preferred

Name

CCRIS 5795

Role

alias

Source

TCMBank

Preferred

Name

EINECS 242-174-2

Role

alias

Source

TCMBank

Preferred

Name

EINECS 242-174-2

Role

alias

Source

SymMap_v2

Preferred

Name

Halazuchrome B

Role

alias

Source

HERB_v2

Preferred

Name

Halazuchrome B

Role

alias

Source

TCMBank

Preferred

Name

Halazuchrome B

Role

alias

Source

itcmdb_public

Preferred

Name

Halazuchrome B

Role

alias

Source

SymMap_v2

Preferred

Name

LS-46346

Role

alias

Source

TCMBank

Preferred

Name

LS-46346

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-L3JQ035X9B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-L3JQ035X9B

Role

alias

Source

itcmdb_public

Preferred

Name

Valepotriate

Role

alias

Source

TCMBank

Preferred

Name

Valepotriate

Role

alias

Source

HERB_v2

Preferred

Name

Valepotriate

Role

alias

Source

itcmdb_public

Preferred

Name

Valepotriate

Role

alias

Source

SymMap_v2

Preferred

Name

Valtrate

Role

alias

Source

itcmdb_public

Preferred

Name

Valtrate

Role

alias

Source

HERB_v2

Preferred

Name

Valtrate [INN]

Role

alias

Source

TCMBank

Preferred

Name

Valtrate [INN]

Role

alias

Source

HERB_v2

Preferred

Name

Valtrate [INN]

Role

alias

Source

SymMap_v2

Preferred

Name

Valtrate [INN]

Role

alias

Source

itcmdb_public

Preferred

Name

Valtrato

Role

alias

Source

itcmdb_public

Preferred

Name

Valtrato

Role

alias

Source

HERB_v2

Preferred

Name

Valtrato [INN-Spanish]

Role

alias

Source

TCMBank

Preferred

Name

Valtrato [INN-Spanish]

Role

alias

Source

SymMap_v2

Preferred

Name

Valtrats

Role

alias

Source

itcmdb_public

Preferred

Name

Valtrats

Role

alias

Source

HERB_v2

Preferred

Name

Valtrats [German]

Role

alias

Source

SymMap_v2

Preferred

Name

Valtrats [German]

Role

alias

Source

TCMBank

Preferred

Name

Valtratum

Role

alias

Source

itcmdb_public

Preferred

Name

Valtratum

Role

alias

Source

HERB_v2

Preferred

Name

Valtratum

Role

alias

Source

SymMap_v2

Preferred

Name

Valtratum

Role

alias

Source

TCMBank

Preferred

Name

Valtratum [INN-Latin]

Role

alias

Source

SymMap_v2

Preferred

Name

Valtratum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

Role

alias

Source

TCMBank

Preferred

Name

[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

Role

alias

Source

SymMap_v2

Preferred

Name

长序缬草; 黑水缬草; 毛节缬草; 缬草; 蜘蛛香; 阔叶缬草

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG XU XIE CAO; HEI SHUI XIE CAO; MAO JIE XIE CAO; XIE CAO; Centranthus spp.; ZHI ZHU XIANG; KUO YE XIE CAO; Valeriana spp. (Valerianaceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hardwick Valeriana; Amur Valeriana; Hairnode Valeriana*; Common Valeriana; Jatamans Valeriana ; BroadIeaf Common VaIeriana

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

ValepotriateValtratumCentranthus sp(7S)-4-Acetoxymethyl-1,6,7,7a-tetrahydro-1alpha,6alpha-bis(isovaleroyl)cyclopent(c)pyran-7-spiro-2-oxiran1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7-(6H),2'-oxirane)-4-methanol 4-acetate 1,6-diisovalerate18296-44-13a,4-Dihydro-3,4-dihydroxyspiro(benzofuran-2(3H),2'-oxirane)-6-methanol 6-acetate 3,4-diisovalerate4-Acetoxymethyl-1,6,7,7a-tetrahydro-1,6-bis(isovaleryloxy)cyclopenta(c)pyran-7-spiro-2'-oxiranAC1MHWMSBaldrisedonButanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta(c)pyran-7(1H),2'-oxirane)-1,6-diyl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-CCRIS 5795EINECS 242-174-2Halazuchrome BLS-46346UNII-L3JQ035X9BValtrate [INN]ValtratoValtrato [INN-Spanish]ValtratsValtrats [German]Valtratum [INN-Latin][(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate长序缬草; 黑水缬草; 毛节缬草; 缬草; 蜘蛛香; 阔叶缬草CHANG XU XIE CAO; HEI SHUI XIE CAO; MAO JIE XIE CAO; XIE CAO; Centranthus spp.; ZHI ZHU XIANG; KUO YE XIE CAO; Valeriana spp. (Valerianaceae)Hardwick Valeriana; Amur Valeriana; Hairnode Valeriana*; Common Valeriana; Jatamans Valeriana ; BroadIeaf Common VaIeriana

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047692HBIN047729HBIN047730

Npass

NPC241407NPC252635

Tcmid

2229632191

Sym Map

SMIT19539SMIT27381

Tcm Id

232240250362504025041

Pub Chem

1377049573033955442436

Tcmbank

TCMBANKIN002412TCMBANKIN019472TCMBANKIN037980TCMBANKIN054842

Etcm Ingredient

ValepotriateValtratumvaltrate

Itcmdb Generated

ITX-INGREDIENT-1E3B8186149DITX-INGREDIENT-62762CD47638ITX-INGREDIENT-BD52AE2F3BCCITX-INGREDIENT-FCFC7056CF03

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

Mol Wt

422.4740000000003

Smiles

CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C

Mol Log P

2.662100000000001

Version

v1,v2v2

In Ch Ikey

BDIAUFOIMFAIPU-KVJIRVJXSA-N

Suppress

Tcm Name

长序缬草; 黑水缬草; 毛节缬草; 缬草; 蜘蛛香; 阔叶缬草

Tcm Name2

Centranthus sp

Mol2 Path

/TCM_database/2003_3d_all/8785.mol2

Reference

658

Num Hdonors

Tcm Name En

Hardwick Valeriana; Amur Valeriana; Hairnode Valeriana*; Common Valeriana; Jatamans Valeriana ; BroadIeaf Common VaIeriana

Drug Likeness

0.334

Num Hacceptors

Isomeric Smiles

CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C

Canonical Smiles

CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C

Herb Alias Names

Valtrate18296-44-1ValtratumValtratoValtratsHalazuchrome BValtrate [INN]BaldrisedonUNII-L3JQ035X9B

Molecular Weight

422.190

Molecular Weight

422.5 g/mol

Molecular Formula

C22H30O8

Molecular Formula

C22H30O8

Molecular Formula

C22H30O8

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.8760.885

Quantitative Estimate Of Drug Likeness（Qed）

0.334