IngredientID 15514

Cucurbitacin f

C30H46O7

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Herb: 9Ingredient: 1Target: 1Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15514
Core Entity Id: 20412
Source Entity Count: 1
Preferred Name: Cucurbitacin f
Name En
Pubchem Id: 5281320
Smiles Canonical: CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C
Molecular Formula: C30H46O7
Molecular Weight: 518.6910
Inchikey: AOHIGMQGPFTKQX-QZPKXHNASA-N
Inchi: InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
Isomeric Smiles: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
Cas Id: 5939-57-1
Ob Score: 5.5690
Mol Logp: 2.7203
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.2850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cucurbitacin F

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cucurbitacin F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cucurbitacin F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cucurbitacin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cucurbitacin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

itcmdb_public

Preferred

Name

5939-57-1

Role

alias

Source

itcmdb_public

Preferred

Name

5939-57-1

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 7546

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 7546

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3945

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3945

Role

alias

Source

HERB_v2

Preferred

Name

CUCURBITACINE F

Role

alias

Source

HERB_v2

Preferred

Name

CUCURBITACINE F

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 251680

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 251680

Role

alias

Source

HERB_v2

Preferred

Name

UNII-X8WI6P1NLN

Role

alias

Source

HERB_v2

Preferred

Name

UNII-X8WI6P1NLN

Role

alias

Source

itcmdb_public

Preferred

Name

X8WI6P1NLN

Role

alias

Source

HERB_v2

Preferred

Name

X8WI6P1NLN

Role

alias

Source

itcmdb_public

Preferred

Name

cucurbitacin f

Role

alias

Source

TCMBank

Preferred

Name

Cucurbitacin o

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cucurbitacin o

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Role

alias

Source

HERB_v2

Preferred

Name

2163-40-8

Role

alias

Source

HERB_v2

Preferred

Name

25383-23-7

Role

alias

Source

HERB_v2

Preferred

Name

2beta,3beta,27-Trihydroxy-5alpha-olean-12-ene-23,28-dioic acid

Role

alias

Source

itcmdb_public

Preferred

Name

C08803

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3950

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01010113

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106268

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL10307358

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one5939-57-1CCRIS 7546CHEBI:3945CUCURBITACINE FNSC 251680UNII-X8WI6P1NLNX8WI6P1NLNCucurbitacin o(2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one2163-40-825383-23-72beta,3beta,27-Trihydroxy-5alpha-olean-12-ene-23,28-dioic acidC08803CHEBI:3950LMST01010113Q27106268SCHEMBL10307358

Cross References

Trusted external identifiers retained for this final record.

Cas

5939-57-1

Herb

HBIN021852HBIN021863

Npass

NPC214644

Tcmid

4320

Tcmsp

MOL002445

Sym Map

SMIT04679SMIT14810

Tcm Id

222485400

Pub Chem

52813205281322

Tcmbank

TCMBANKIN011558TCMBANKIN004962

Etcm Ingredient

Cucurbitacin F

Itcmdb Generated

ITX-INGREDIENT-F5321CDBA5BD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

Mol Wt

518.6910000000003

Cas Id

5939-57-1

Smiles

CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C

Mol Log P

2.720300000000002

Version

v1,v2

In Ch Ikey

AOHIGMQGPFTKQX-QZPKXHNASA-N

Ob Score

5.568971565.5689725.569

Suppress

Num Hdonors

Drug Likeness

0.285

Num Hacceptors

Isomeric Smiles

C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O

Molecule Weight

532.79

Canonical Smiles

CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C

Herb Alias Names

5939-57-1UNII-X8WI6P1NLNX8WI6P1NLNCCRIS 7546CUCURBITACINE F(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-oneNSC 251680CHEBI:3945NSC-251680

Molecular Weight

532.340

Molecular Weight

518.68

Molecule Formula

C30H46O7

Molecular Formula

C31H48O7

Molecular Formula

C30H46O7

Molecular Formula

C30H46O7

Num Rotatable Bonds

Link Ingredient Id

4679.0

Fda Maximum Daily Dose (Fdamdd)

0.929

Quantitative Estimate Of Drug Likeness（Qed）

0.277