IngredientID 21144

Heliantriol b2

C30H50O3

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21144
Core Entity Id: 26687
Source Entity Count: 1
Preferred Name: Heliantriol b2
Name En
Pubchem Id: 21140793
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO
Molecular Formula: C30H50O3
Molecular Weight: 458.7270
Inchikey: TWKNDDJHVQUEJF-UHFFFAOYSA-N
Inchi: InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3
Isomeric Smiles: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO
Cas Id: 61229-18-3
Ob Score: 24.1770
Mol Logp: 5.9680
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.4470
Polar Surface Area: 61.0000
Molecular Volume: 355.0000
Alogp: 5.0000

Names

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

Name

Heliantriol B2

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Heliantriol b2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heliantriol b2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

heliantriol b2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

heliantriol b2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,3As,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3As,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol

Role

alias

Source

itcmdb_public

Preferred

Name

3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol

Role

alias

Source

HERB_v2

Preferred

Name

3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol

Role

alias

Source

itcmdb_public

Preferred

Name

61229-18-3

Role

alias

Source

itcmdb_public

Preferred

Name

61229-18-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:190365

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:190365

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20976738

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20976738

Role

alias

Source

itcmdb_public

Preferred

Name

HELIANTRIOLB2

Role

alias

Source

itcmdb_public

Preferred

Name

HELIANTRIOLB2

Role

alias

Source

HERB_v2

Preferred

Name

LUPENE TRIOL

Role

alias

Source

HERB_v2

Preferred

Name

LUPENE TRIOL

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-ene-3,16,28-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-ene-3,16,28-triol

Role

alias

Source

HERB_v2

Preferred

Name

NSC294921

Role

alias

Source

itcmdb_public

Preferred

Name

NSC294921

Role

alias

Source

HERB_v2

Preferred

Name

heliantriol b2

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,3As,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol61229-18-3CHEBI:190365DTXSID20976738HELIANTRIOLB2LUPENE TRIOLLup-20(29)-ene-3,16,28-triolNSC294921

Cross References

Trusted external identifiers retained for this final record.

Cas

61229-18-3

Herb

HBIN028940

Npass

NPC93662

Tcmsp

MOL011822

Sym Map

SMIT12673

Tcm Id

105091051022739

Pub Chem

2114079332573552706129890381

Tcmbank

TCMBANKIN047389

Etcm Ingredient

heliantriol b2

Itcmdb Generated

ITX-INGREDIENT-6C7D5BFD2D81

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3

Mol Wt

458.7270000000003

Cas Id

61229-18-3

Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO

37 Flag

C Count

Mol Log P

5.968000000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

TWKNDDJHVQUEJF-UHFFFAOYSA-N

Ob Score

24.17724.1774225124.177423

Suppress

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/heliantriol B2.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.447

Num Hacceptors

Isomeric Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO

Molecule Weight

458.8

Num H Acceptors

Canonical Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO

Herb Alias Names

LUPENE TRIOL61229-18-3Lup-20(29)-ene-3,16,28-triolNSC2949213a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diolHELIANTRIOLB2(1R,3As,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diolDTXSID20976738CHEBI:190365

Molecular Weight

458.380

Molecular Volume

355

Molecular Weight

458.72

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.858

Quantitative Estimate Of Drug Likeness（Qed）

0.447